5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C190H153Cl7F6N42O7 — CID 167604367

IUPAC5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESC=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1(C)C.C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1C.C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1C1CC1.C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1CC.C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1CC1CC1.Nc1coc2c(F)c(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C34H29ClFN7O.C33H27ClFN7O.2C32H27ClFN7O.C31H25ClFN7O.C28H18Cl2FN7O2/c1-17-8-19-4-5-20(10-22(19)11-21(17)9-18-2-3-18)24-14-29(38-33(24)36)32-25-13-26(25)34-39-28(15-31(44)43(32)34)27-12-23(35)6-7-30(27)42-16-37-40-41-42;1-16-8-18-4-5-19(9-20(18)10-22(16)17-2-3-17)23-13-28(37-32(23)35)31-24-12-25(24)33-38-27(14-30(43)42(31)33)26-11-21(34)6-7-29(26)41-15-36-39-40-41;1-16-8-17-4-5-18(9-19(17)14-32(16,2)3)21-12-26(36-30(21)34)29-22-11-23(22)31-37-25(13-28(42)41(29)31)24-10-20(33)6-7-27(24)40-15-35-38-39-40;1-3-17-9-20-10-19(5-4-18(20)8-16(17)2)22-13-27(36-31(22)34)30-23-12-24(23)32-37-26(14-29(42)41(30)32)25-11-21(33)6-7-28(25)40-15-35-38-39-40;1-15-7-17-3-4-18(9-19(17)8-16(15)2)21-12-26(35-30(21)33)29-22-11-23(22)31-36-25(13-28(41)40(29)31)24-10-20(32)5-6-27(24)39-14-34-37-38-39;29-13-1-4-22(37-10-23(30)35-36-37)18(6-13)20-8-24(39)38-26(16-7-17(16)28(38)34-20)21-5-12(9-33-21)14-2-3-15-19(32)11-40-27(15)25(14)31/h4-7,10,12,15-16,18,21,25-26,32H,1-3,8-9,11,13-14H2;4-7,9,11,14-15,17,22,24-25,31H,1-3,8,10,12-13H2;4-7,9-10,13,15,22-23,29H,1,8,11-12,14H2,2-3H3;4-7,10-11,14-15,17,23-24,30H,2-3,8-9,12-13H2,1H3;3-6,9-10,13-14,16,22-23,29H,1,7-8,11-12H2,2H3;1-4,6,8-11,16-17,26H,5,7,32H2
InChIKeyKEIRAOSBFUXLQD-UHFFFAOYSA-N
MW3498.76 g/mol
LogP36.12
Rot. Bonds28

About 5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167604367) has the molecular formula C190H153Cl7F6N42O7 and a molecular weight of 3498.76 g/mol. Its IUPAC name is 5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

Compound Name5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167604367
Molecular FormulaC190H153Cl7F6N42O7
Molecular Weight3498.76 g/mol
Exact Mass3493.06
IUPAC Name5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESC=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1(C)C.C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1C.C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1C1CC1.C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1CC.C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1CC1CC1.Nc1coc2c(F)c(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C34H29ClFN7O.C33H27ClFN7O.2C32H27ClFN7O.C31H25ClFN7O.C28H18Cl2FN7O2/c1-17-8-19-4-5-20(10-22(19)11-21(17)9-18-2-3-18)24-14-29(38-33(24)36)32-25-13-26(25)34-39-28(15-31(44)43(32)34)27-12-23(35)6-7-30(27)42-16-37-40-41-42;1-16-8-18-4-5-19(9-20(18)10-22(16)17-2-3-17)23-13-28(37-32(23)35)31-24-12-25(24)33-38-27(14-30(43)42(31)33)26-11-21(34)6-7-29(26)41-15-36-39-40-41;1-16-8-17-4-5-18(9-19(17)14-32(16,2)3)21-12-26(36-30(21)34)29-22-11-23(22)31-37-25(13-28(42)41(29)31)24-10-20(33)6-7-27(24)40-15-35-38-39-40;1-3-17-9-20-10-19(5-4-18(20)8-16(17)2)22-13-27(36-31(22)34)30-23-12-24(23)32-37-26(14-29(42)41(30)32)25-11-21(33)6-7-28(25)40-15-35-38-39-40;1-15-7-17-3-4-18(9-19(17)8-16(15)2)21-12-26(35-30(21)33)29-22-11-23(22)31-36-25(13-28(41)40(29)31)24-10-20(32)5-6-27(24)39-14-34-37-38-39;29-13-1-4-22(37-10-23(30)35-36-37)18(6-13)20-8-24(39)38-26(16-7-17(16)28(38)34-20)21-5-12(9-33-21)14-2-3-15-19(32)11-40-27(15)25(14)31/h4-7,10,12,15-16,18,21,25-26,32H,1-3,8-9,11,13-14H2;4-7,9,11,14-15,17,22,24-25,31H,1-3,8,10,12-13H2;4-7,9-10,13,15,22-23,29H,1,8,11-12,14H2,2-3H3;4-7,10-11,14-15,17,23-24,30H,2-3,8-9,12-13H2,1H3;3-6,9-10,13-14,16,22-23,29H,1,7-8,11-12H2,2H3;1-4,6,8-11,16-17,26H,5,7,32H2
InChIKeyKEIRAOSBFUXLQD-UHFFFAOYSA-N
XLogP36.12
TPSA571.37 Ų
H-Bond Donors1
H-Bond Acceptors49
Rotatable Bonds28
Heavy Atoms252
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003498.76
LogP ≤ 536.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one with MolForge

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What is the IUPAC name of 5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The IUPAC name of 5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167604367) is 5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.
What is the SMILES notation for 5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The canonical SMILES for 5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1(C)C.C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1C.C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1C1CC1.C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1CC.C=C1Cc2ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)cc2CC1CC1CC1.Nc1coc2c(F)c(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.
What is the InChIKey of 5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is KEIRAOSBFUXLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClFN7O.C33H27ClFN7O.2C32H27ClFN7O.C31H25ClFN7O.C28H18Cl2FN7O2/c1-17-8-19-4-5-20(10-22(19)11-21(17)9-18-2-3-18)24-14-29(38-33(24)36)32-25-13-26(25)34-39-28(15-31(44)43(32)34)27-12-23(35)6-7-30(27)42-16-37-40-41-42;1-16-8-18-4-5-19(9-20(18)10-22(16)17-2-3-17)23-13-28(37-32(23)35)31-24-12-25(24)33-38-27(14-30(43)42(31)33)26-11-21(34)6-7-29(26)41-15-36-39-40-41;1-16-8-17-4-5-18(9-19(17)14-32(16,2)3)21-12-26(36-30(21)34)29-22-11-23(22)31-37-25(13-28(42)41(29)31)24-10-20(33)6-7-27(24)40-15-35-38-39-40;1-3-17-9-20-10-19(5-4-18(20)8-16(17)2)22-13-27(36-31(22)34)30-23-12-24(23)32-37-26(14-29(42)41(30)32)25-11-21(33)6-7-28(25)40-15-35-38-39-40;1-15-7-17-3-4-18(9-19(17)8-16(15)2)21-12-26(35-30(21)33)29-22-11-23(22)31-36-25(13-28(41)40(29)31)24-10-20(32)5-6-27(24)39-14-34-37-38-39;29-13-1-4-22(37-10-23(30)35-36-37)18(6-13)20-8-24(39)38-26(16-7-17(16)28(38)34-20)21-5-12(9-33-21)14-2-3-15-19(32)11-40-27(15)25(14)31/h4-7,10,12,15-16,18,21,25-26,32H,1-3,8-9,11,13-14H2;4-7,9,11,14-15,17,22,24-25,31H,1-3,8,10,12-13H2;4-7,9-10,13,15,22-23,29H,1,8,11-12,14H2,2-3H3;4-7,10-11,14-15,17,23-24,30H,2-3,8-9,12-13H2,1H3;3-6,9-10,13-14,16,22-23,29H,1,7-8,11-12H2,2H3;1-4,6,8-11,16-17,26H,5,7,32H2.
What are the key properties of 5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 3498.76 g/mol, XLogP of 36.12, 28 rotatable bonds, 1 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-amino-7-fluoro-1-benzofuran-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-cyclopropyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-[7-(cyclopropylmethyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl]-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7,7-dimethyl-6-methylidene-5,8-dihydronaphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(7-ethyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-5-fluoro-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(7-methyl-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167604367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).