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

C27H25Cl2N5O2 — CID 167220883

IUPAC4-[(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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1ccc(C#N)cc1)C[C@H]3C
InChIInChI=1S/C27H25Cl2N5O2/c1-15-10-24-21(14-32(15)26(35)20-8-9-22(28)23(29)11-20)25-27(36)33(13-16(2)34(25)31-24)17(3)19-6-4-18(12-30)5-7-19/h4-9,11,15-17H,10,13-14H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyNIIHPXWBOYLCEE-ZACQAIPSSA-N
MW522.44 g/mol
LogP5.43
Rot. Bonds3

About 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

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 (PubChem CID 167220883) has the molecular formula C27H25Cl2N5O2 and a molecular weight of 522.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID167220883
Molecular FormulaC27H25Cl2N5O2
Molecular Weight522.44 g/mol
Exact Mass521.14
IUPAC Name4-[(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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1ccc(C#N)cc1)C[C@H]3C
InChIInChI=1S/C27H25Cl2N5O2/c1-15-10-24-21(14-32(15)26(35)20-8-9-22(28)23(29)11-20)25-27(36)33(13-16(2)34(25)31-24)17(3)19-6-4-18(12-30)5-7-19/h4-9,11,15-17H,10,13-14H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyNIIHPXWBOYLCEE-ZACQAIPSSA-N
XLogP5.43
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile
CID 167220909
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220976
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220807
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220809
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220784
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220928
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167221131
(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)-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
(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)-11-methyl-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-carboxylic acid
CID 167248589
(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220823

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1ccc(C#N)cc1)C[C@H]3C.
What is the InChIKey of 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?
The InChIKey is NIIHPXWBOYLCEE-ZACQAIPSSA-N. The full InChI is InChI=1S/C27H25Cl2N5O2/c1-15-10-24-21(14-32(15)26(35)20-8-9-22(28)23(29)11-20)25-27(36)33(13-16(2)34(25)31-24)17(3)19-6-4-18(12-30)5-7-19/h4-9,11,15-17H,10,13-14H2,1-3H3/t15-,16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 522.44 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167220883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).