(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C117H109Cl6F7N28O8 — CID 158981744

IUPAC(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(-c4cnn(C(F)F)c4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)c2cccc(n2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](n2ccc(-c3c(Cl)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C31H29ClF3N7O2.C30H28ClF3N8O2.C29H28Cl2N8O2.C27H24Cl2FN5O2/c1-17-4-3-5-25(23-12-19(8-10-36-23)29-24(39-30(17)44)15-37-40(29)2)41-11-9-18(13-26(41)43)27-21(6-7-22(32)28(27)33)20-14-38-42(16-20)31(34)35;1-17-4-3-5-25(22-12-19(8-10-35-22)28-23(37-29(17)44)15-36-40(28)2)41-11-9-18(13-27(41)43)21-14-20(31)6-7-24(21)42-16-26(38-39-42)30(32,33)34;1-17-5-3-8-25(21-6-4-7-22(33-21)28-23(34-29(17)41)15-32-37(28)2)38-12-11-18(13-27(38)40)20-14-19(30)9-10-24(20)39-16-26(31)35-36-39;1-15-4-3-5-22(20-12-17(8-10-31-20)26-21(33-27(15)37)14-32-34(26)2)35-11-9-16(13-23(35)36)24-18(28)6-7-19(29)25(24)30/h6-8,10,12-17,25,31H,3-5,9,11H2,1-2H3,(H,39,44);6-8,10,12-17,25H,3-5,9,11H2,1-2H3,(H,37,44);4,6-7,9-10,13-17,25H,3,5,8,11-12H2,1-2H3,(H,34,41);6-15,22H,3-5H2,1-2H3,(H,33,37)/t3*17-,25+;15-,22+/m1111/s1
InChIKeyJPBXQFSSXUBLSD-INEXSYGVSA-N
MW2381.05 g/mol
LogP24.09
Rot. Bonds12

About (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 158981744) has the molecular formula C117H109Cl6F7N28O8 and a molecular weight of 2381.05 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID158981744
Molecular FormulaC117H109Cl6F7N28O8
Molecular Weight2381.05 g/mol
Exact Mass2376.70
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(-c4cnn(C(F)F)c4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)c2cccc(n2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](n2ccc(-c3c(Cl)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C31H29ClF3N7O2.C30H28ClF3N8O2.C29H28Cl2N8O2.C27H24Cl2FN5O2/c1-17-4-3-5-25(23-12-19(8-10-36-23)29-24(39-30(17)44)15-37-40(29)2)41-11-9-18(13-26(41)43)27-21(6-7-22(32)28(27)33)20-14-38-42(16-20)31(34)35;1-17-4-3-5-25(22-12-19(8-10-35-22)28-23(37-29(17)44)15-36-40(28)2)41-11-9-18(13-27(41)43)21-14-20(31)6-7-24(21)42-16-26(38-39-42)30(32,33)34;1-17-5-3-8-25(21-6-4-7-22(33-21)28-23(34-29(17)41)15-32-37(28)2)38-12-11-18(13-27(38)40)20-14-19(30)9-10-24(20)39-16-26(31)35-36-39;1-15-4-3-5-22(20-12-17(8-10-31-20)26-21(33-27(15)37)14-32-34(26)2)35-11-9-16(13-23(35)36)24-18(28)6-7-19(29)25(24)30/h6-8,10,12-17,25,31H,3-5,9,11H2,1-2H3,(H,39,44);6-8,10,12-17,25H,3-5,9,11H2,1-2H3,(H,37,44);4,6-7,9-10,13-17,25H,3,5,8,11-12H2,1-2H3,(H,34,41);6-15,22H,3-5H2,1-2H3,(H,33,37)/t3*17-,25+;15-,22+/m1111/s1
InChIKeyJPBXQFSSXUBLSD-INEXSYGVSA-N
XLogP24.09
TPSA401.41 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms166
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002381.05
LogP ≤ 524.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 158981744) is (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](N2CCC(c3c(-c4cnn(C(F)F)c4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)c2cccc(n2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](n2ccc(-c3c(Cl)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is JPBXQFSSXUBLSD-INEXSYGVSA-N. The full InChI is InChI=1S/C31H29ClF3N7O2.C30H28ClF3N8O2.C29H28Cl2N8O2.C27H24Cl2FN5O2/c1-17-4-3-5-25(23-12-19(8-10-36-23)29-24(39-30(17)44)15-37-40(29)2)41-11-9-18(13-26(41)43)27-21(6-7-22(32)28(27)33)20-14-38-42(16-20)31(34)35;1-17-4-3-5-25(22-12-19(8-10-35-22)28-23(37-29(17)44)15-36-40(28)2)41-11-9-18(13-27(41)43)21-14-20(31)6-7-24(21)42-16-26(38-39-42)30(32,33)34;1-17-5-3-8-25(21-6-4-7-22(33-21)28-23(34-29(17)41)15-32-37(28)2)38-12-11-18(13-27(38)40)20-14-19(30)9-10-24(20)39-16-26(31)35-36-39;1-15-4-3-5-22(20-12-17(8-10-31-20)26-21(33-27(15)37)14-32-34(26)2)35-11-9-16(13-23(35)36)24-18(28)6-7-19(29)25(24)30/h6-8,10,12-17,25,31H,3-5,9,11H2,1-2H3,(H,39,44);6-8,10,12-17,25H,3-5,9,11H2,1-2H3,(H,37,44);4,6-7,9-10,13-17,25H,3,5,8,11-12H2,1-2H3,(H,34,41);6-15,22H,3-5H2,1-2H3,(H,33,37)/t3*17-,25+;15-,22+/m1111/s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 2381.05 g/mol, XLogP of 24.09, 12 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 158981744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).