9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C142H94Cl9F5N34O10 — CID 167684932

IUPAC9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESCc1noc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=CN=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=NC(F)=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=NC=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C30H20ClF3N6O2.2C28H18Cl2FN7O2.2C28H19Cl2N7O2/c1-14-19-4-2-15(8-26(19)42-37-14)17-6-23(35-12-17)29-22-11-21(22)25-7-16(9-28(41)40(25)29)20-10-18(31)3-5-24(20)39-13-27(36-38-39)30(32,33)34;1-12-15-4-2-13(6-23(15)40-35-12)16-9-21(32-27(16)31)26-17-8-18(17)28-33-20(10-25(39)38(26)28)19-7-14(29)3-5-22(19)37-11-24(30)34-36-37;1-12-15-4-2-13(6-23(15)40-35-12)20-9-19(27(31)32-20)26-16-8-17(16)28-33-21(10-25(39)38(26)28)18-7-14(29)3-5-22(18)37-11-24(30)34-36-37;1-13-17-4-2-14(7-24(17)39-34-13)21-6-15(11-31-21)27-18-9-19(18)28-32-22(10-26(38)37(27)28)20-8-16(29)3-5-23(20)36-12-25(30)33-35-36;1-13-17-4-2-14(7-24(17)39-34-13)15-6-22(31-11-15)27-18-9-19(18)28-32-21(10-26(38)37(27)28)20-8-16(29)3-5-23(20)36-12-25(30)33-35-36/h2-5,7-10,12-13,21-22,29H,6,11H2,1H3;2-7,10-11,17-18,26H,8-9H2,1H3;2-7,10-11,16-17,26H,8-9H2,1H3;2*2-5,7-8,10-12,18-19,27H,6,9H2,1H3
InChIKeyWBSHHFQLVWTKID-UHFFFAOYSA-N
MW2850.61 g/mol
LogP30.30
Rot. Bonds20

About 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167684932) has the molecular formula C142H94Cl9F5N34O10 and a molecular weight of 2850.61 g/mol. Its IUPAC name is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167684932
Molecular FormulaC142H94Cl9F5N34O10
Molecular Weight2850.61 g/mol
Exact Mass2844.50
IUPAC Name9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESCc1noc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=CN=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=NC(F)=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=NC=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C30H20ClF3N6O2.2C28H18Cl2FN7O2.2C28H19Cl2N7O2/c1-14-19-4-2-15(8-26(19)42-37-14)17-6-23(35-12-17)29-22-11-21(22)25-7-16(9-28(41)40(25)29)20-10-18(31)3-5-24(20)39-13-27(36-38-39)30(32,33)34;1-12-15-4-2-13(6-23(15)40-35-12)16-9-21(32-27(16)31)26-17-8-18(17)28-33-20(10-25(39)38(26)28)19-7-14(29)3-5-22(19)37-11-24(30)34-36-37;1-12-15-4-2-13(6-23(15)40-35-12)20-9-19(27(31)32-20)26-16-8-17(16)28-33-21(10-25(39)38(26)28)18-7-14(29)3-5-22(18)37-11-24(30)34-36-37;1-13-17-4-2-14(7-24(17)39-34-13)21-6-15(11-31-21)27-18-9-19(18)28-32-22(10-26(38)37(27)28)20-8-16(29)3-5-23(20)36-12-25(30)33-35-36;1-13-17-4-2-14(7-24(17)39-34-13)15-6-22(31-11-15)27-18-9-19(18)28-32-21(10-26(38)37(27)28)20-8-16(29)3-5-23(20)36-12-25(30)33-35-36/h2-5,7-10,12-13,21-22,29H,6,11H2,1H3;2-7,10-11,17-18,26H,8-9H2,1H3;2-7,10-11,16-17,26H,8-9H2,1H3;2*2-5,7-8,10-12,18-19,27H,6,9H2,1H3
InChIKeyWBSHHFQLVWTKID-UHFFFAOYSA-N
XLogP30.30
TPSA507.06 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds20
Heavy Atoms200
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002850.61
LogP ≤ 530.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167684932) is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.
What is the SMILES notation for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Cc1noc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=CN=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=NC(F)=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=NC=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.
What is the InChIKey of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is WBSHHFQLVWTKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClF3N6O2.2C28H18Cl2FN7O2.2C28H19Cl2N7O2/c1-14-19-4-2-15(8-26(19)42-37-14)17-6-23(35-12-17)29-22-11-21(22)25-7-16(9-28(41)40(25)29)20-10-18(31)3-5-24(20)39-13-27(36-38-39)30(32,33)34;1-12-15-4-2-13(6-23(15)40-35-12)16-9-21(32-27(16)31)26-17-8-18(17)28-33-20(10-25(39)38(26)28)19-7-14(29)3-5-22(19)37-11-24(30)34-36-37;1-12-15-4-2-13(6-23(15)40-35-12)20-9-19(27(31)32-20)26-16-8-17(16)28-33-21(10-25(39)38(26)28)18-7-14(29)3-5-22(18)37-11-24(30)34-36-37;1-13-17-4-2-14(7-24(17)39-34-13)21-6-15(11-31-21)27-18-9-19(18)28-32-22(10-26(38)37(27)28)20-8-16(29)3-5-23(20)36-12-25(30)33-35-36;1-13-17-4-2-14(7-24(17)39-34-13)15-6-22(31-11-15)27-18-9-19(18)28-32-21(10-26(38)37(27)28)20-8-16(29)3-5-23(20)36-12-25(30)33-35-36/h2-5,7-10,12-13,21-22,29H,6,11H2,1H3;2-7,10-11,17-18,26H,8-9H2,1H3;2-7,10-11,16-17,26H,8-9H2,1H3;2*2-5,7-8,10-12,18-19,27H,6,9H2,1H3.
What are the key properties of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 2850.61 g/mol, XLogP of 30.30, 20 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167684932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).