(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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

C28H27Cl2F2N5O4 — CID 167248934

IUPAC(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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(Cl)c1)C3
InChIInChI=1S/C28H27Cl2F2N5O4/c1-14-10-22-19(12-35(14)26(39)17-6-9-20(29)21(30)11-17)24-27(40)36(13-23(25(38)33-3)37(24)34-22)15(2)16-4-7-18(8-5-16)41-28(31)32/h4-9,11,14-15,23,28H,10,12-13H2,1-3H3,(H,33,38)/t14-,15+,23+/m1/s1
InChIKeyTVJIMWZULYHMKW-USGALAMMSA-N
MW606.46 g/mol
LogP4.88
Rot. Bonds6

About (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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

(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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 167248934) has the molecular formula C28H27Cl2F2N5O4 and a molecular weight of 606.46 g/mol. Its IUPAC name is (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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 CID167248934
Molecular FormulaC28H27Cl2F2N5O4
Molecular Weight606.46 g/mol
Exact Mass605.14
IUPAC Name(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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(Cl)c1)C3
InChIInChI=1S/C28H27Cl2F2N5O4/c1-14-10-22-19(12-35(14)26(39)17-6-9-20(29)21(30)11-17)24-27(40)36(13-23(25(38)33-3)37(24)34-22)15(2)16-4-7-18(8-5-16)41-28(31)32/h4-9,11,14-15,23,28H,10,12-13H2,1-3H3,(H,33,38)/t14-,15+,23+/m1/s1
InChIKeyTVJIMWZULYHMKW-USGALAMMSA-N
XLogP4.88
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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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Related Compounds

(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
(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248782
(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248817
(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248646
(6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248616
(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249031
(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248593
(6S,11R)-12-[4-chloro-3-(trifluoromethoxy)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248950
(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249086
(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249035
(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248798
4-[(1S)-1-[(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile
CID 167220883

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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 (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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 167248934) is (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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 (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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 (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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(Cl)c1)C3.
What is the InChIKey of (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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 TVJIMWZULYHMKW-USGALAMMSA-N. The full InChI is InChI=1S/C28H27Cl2F2N5O4/c1-14-10-22-19(12-35(14)26(39)17-6-9-20(29)21(30)11-17)24-27(40)36(13-23(25(38)33-3)37(24)34-22)15(2)16-4-7-18(8-5-16)41-28(31)32/h4-9,11,14-15,23,28H,10,12-13H2,1-3H3,(H,33,38)/t14-,15+,23+/m1/s1.
What are the key properties of (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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?
(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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 606.46 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-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 167248934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).