3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile

C28H22ClN5O2 — CID 163363137

IUPAC3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCCC(c2nc3c(cnc4[nH]cc(C(=O)c5ccc(Oc6ccccc6)cc5Cl)c43)[nH]2)C1
InChIInChI=1S/C28H22ClN5O2/c29-22-12-19(36-18-7-2-1-3-8-18)9-10-20(22)26(35)21-14-31-28-24(21)25-23(15-32-28)33-27(34-25)17-6-4-5-16(11-17)13-30/h1-3,7-10,12,14-17H,4-6,11H2,(H,31,32)(H,33,34)
InChIKeyNOYJTAPNFHISDW-UHFFFAOYSA-N
MW495.97 g/mol
LogP6.91
Rot. Bonds5

About 3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile

3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile (PubChem CID 163363137) has the molecular formula C28H22ClN5O2 and a molecular weight of 495.97 g/mol. Its IUPAC name is 3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile
PubChem CID163363137
Molecular FormulaC28H22ClN5O2
Molecular Weight495.97 g/mol
Exact Mass495.15
IUPAC Name3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCCC(c2nc3c(cnc4[nH]cc(C(=O)c5ccc(Oc6ccccc6)cc5Cl)c43)[nH]2)C1
InChIInChI=1S/C28H22ClN5O2/c29-22-12-19(36-18-7-2-1-3-8-18)9-10-20(22)26(35)21-14-31-28-24(21)25-23(15-32-28)33-27(34-25)17-6-4-5-16(11-17)13-30/h1-3,7-10,12,14-17H,4-6,11H2,(H,31,32)(H,33,34)
InChIKeyNOYJTAPNFHISDW-UHFFFAOYSA-N
XLogP6.91
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile
CID 163363110
(2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone
CID 163363103
(2-chloro-4-phenoxyphenyl)-[4-[(2S)-1-hydroxypropan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone
CID 163363104
(1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile
CID 170082071
tert-butyl N-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-(3-cyanocyclopentyl)amino]carbamate
CID 163362962
4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol
CID 163363135
(2-chloro-4-phenoxyphenyl)-[4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669826
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 156697870
[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 170669786
4-[[3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxamide
CID 170669843
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283521
12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 163363119

Frequently Asked Questions

What is the IUPAC name of 3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile (CID 163363137) is 3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile is N#CC1CCCC(c2nc3c(cnc4[nH]cc(C(=O)c5ccc(Oc6ccccc6)cc5Cl)c43)[nH]2)C1.
What is the InChIKey of 3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile?
The InChIKey is NOYJTAPNFHISDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O2/c29-22-12-19(36-18-7-2-1-3-8-18)9-10-20(22)26(35)21-14-31-28-24(21)25-23(15-32-28)33-27(34-25)17-6-4-5-16(11-17)13-30/h1-3,7-10,12,14-17H,4-6,11H2,(H,31,32)(H,33,34).
What are the key properties of 3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile?
3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile has a molecular weight of 495.97 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 163363137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).