(6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide

C29H27ClF2N6O4 — CID 175774467

IUPAC(6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
SMILESCNC(=O)[C@H]1CN([C@H](C)c2ccc(OC(F)F)cc2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C#N)c1)C3
InChIInChI=1S/C29H27ClF2N6O4/c1-15-10-23-21(13-36(15)27(40)18-6-9-22(30)19(11-18)12-33)25-28(41)37(14-24(26(39)34-3)38(25)35-23)16(2)17-4-7-20(8-5-17)42-29(31)32/h4-9,11,15-16,24,29H,10,13-14H2,1-3H3,(H,34,39)/t15-,16-,24-/m1/s1
InChIKeySYNGVSTTWJQBDO-DQIAKBPPSA-N
MW597.02 g/mol
LogP4.10
Rot. Bonds6

About (6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide

(6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (PubChem CID 175774467) has the molecular formula C29H27ClF2N6O4 and a molecular weight of 597.02 g/mol. Its IUPAC name is (6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide.

Molecular Properties

Compound Name(6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
PubChem CID175774467
Molecular FormulaC29H27ClF2N6O4
Molecular Weight597.02 g/mol
Exact Mass596.18
IUPAC Name(6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
SMILESCNC(=O)[C@H]1CN([C@H](C)c2ccc(OC(F)F)cc2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C#N)c1)C3
InChIInChI=1S/C29H27ClF2N6O4/c1-15-10-23-21(13-36(15)27(40)18-6-9-22(30)19(11-18)12-33)25-28(41)37(14-24(26(39)34-3)38(25)35-23)16(2)17-4-7-20(8-5-17)42-29(31)32/h4-9,11,15-16,24,29H,10,13-14H2,1-3H3,(H,34,39)/t15-,16-,24-/m1/s1
InChIKeySYNGVSTTWJQBDO-DQIAKBPPSA-N
XLogP4.10
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.02
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
The IUPAC name of (6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (CID 175774467) is (6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide.
What is the SMILES notation for (6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
The canonical SMILES for (6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is CNC(=O)[C@H]1CN([C@H](C)c2ccc(OC(F)F)cc2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C#N)c1)C3.
What is the InChIKey of (6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
The InChIKey is SYNGVSTTWJQBDO-DQIAKBPPSA-N. The full InChI is InChI=1S/C29H27ClF2N6O4/c1-15-10-23-21(13-36(15)27(40)18-6-9-22(30)19(11-18)12-33)25-28(41)37(14-24(26(39)34-3)38(25)35-23)16(2)17-4-7-20(8-5-17)42-29(31)32/h4-9,11,15-16,24,29H,10,13-14H2,1-3H3,(H,34,39)/t15-,16-,24-/m1/s1.
What are the key properties of (6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
(6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide has a molecular weight of 597.02 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is sourced from PubChem (CID 175774467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).