9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one

C29H27ClFNO — CID 176763045

IUPAC9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
SMILESCc1cc(F)cc(C)c1-c1cc(Cl)c2[nH]c3cc4c(cc3c2c1)C1(C)CCC(C)(CC1)C4=O
InChIInChI=1S/C29H27ClFNO/c1-15-9-18(31)10-16(2)25(15)17-11-20-19-13-22-21(14-24(19)32-26(20)23(30)12-17)27(33)29(4)7-5-28(22,3)6-8-29/h9-14,32H,5-8H2,1-4H3
InChIKeyVYDGTOQNXRUHGY-UHFFFAOYSA-N
MW459.99 g/mol
LogP8.43
Rot. Bonds1

About 9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one

9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one (PubChem CID 176763045) has the molecular formula C29H27ClFNO and a molecular weight of 459.99 g/mol. Its IUPAC name is 9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one.

Molecular Properties

Compound Name9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
PubChem CID176763045
Molecular FormulaC29H27ClFNO
Molecular Weight459.99 g/mol
Exact Mass459.18
IUPAC Name9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
SMILESCc1cc(F)cc(C)c1-c1cc(Cl)c2[nH]c3cc4c(cc3c2c1)C1(C)CCC(C)(CC1)C4=O
InChIInChI=1S/C29H27ClFNO/c1-15-9-18(31)10-16(2)25(15)17-11-20-19-13-22-21(14-24(19)32-26(20)23(30)12-17)27(33)29(4)7-5-28(22,3)6-8-29/h9-14,32H,5-8H2,1-4H3
InChIKeyVYDGTOQNXRUHGY-UHFFFAOYSA-N
XLogP8.43
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.99
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Acetyl-6-chlorocarbazole
CID 15188599
(6-chloro-1,4-dimethyl-9H-carbazol-3-yl)-phenylmethanone
CID 71699443
8-chloro-2-(4-fluorophenyl)-3,4-dihydro-1H-benzo[cd]indol-5-one
CID 19348324
7-[(3-chlorobenzoyl)amino]-4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-9H-carbazole-1-carboxamide
CID 141366085
10-fluoro-3,3,5,6-tetramethyl-4,7-dihydro-2H-benzo[c]carbazol-1-one
CID 143637777
1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane
CID 145206450
7-[1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
CID 169156660
11H-benzo[a]carbazol-1-yl-(4-fluorophenyl)methanone
CID 175080040
9-Chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one
CID 176763013
(4R,4aS,7S,14bR)-7-isopropyl-4,4a-dimethyl-2,3,4,4a,5,6,7,9-octahydro-1H-7,14b-ethanobenzo[3,4]cyclohepta[1,2-b]carbazol-1-one
CID 126970750
7H-benzo[c]carbazol-5-yl-(4-methylphenyl)methanone
CID 134848543
9-Chloro-2,3,5,11-tetramethyl-1,6-dihydropyrido[3,2-b]carbazol-4-one
CID 374596

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
The IUPAC name of 9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one (CID 176763045) is 9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one.
What is the SMILES notation for 9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
The canonical SMILES for 9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one is Cc1cc(F)cc(C)c1-c1cc(Cl)c2[nH]c3cc4c(cc3c2c1)C1(C)CCC(C)(CC1)C4=O.
What is the InChIKey of 9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
The InChIKey is VYDGTOQNXRUHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFNO/c1-15-9-18(31)10-16(2)25(15)17-11-20-19-13-22-21(14-24(19)32-26(20)23(30)12-17)27(33)29(4)7-5-28(22,3)6-8-29/h9-14,32H,5-8H2,1-4H3.
What are the key properties of 9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one has a molecular weight of 459.99 g/mol, XLogP of 8.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(4-fluoro-2,6-dimethylphenyl)-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one is sourced from PubChem (CID 176763045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).