14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one

C29H27ClN2O — CID 139222574

IUPAC14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one
SMILESCCn1c2ccccc2c2cc3c(cc21)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N3
InChIInChI=1S/C29H27ClN2O/c1-4-32-24-8-6-5-7-19(24)20-13-22-21(14-25(20)32)27(17-9-11-18(30)12-10-17)28-23(31-22)15-29(2,3)16-26(28)33/h5-14,27,31H,4,15-16H2,1-3H3
InChIKeyGODVKSLAWYWKSY-UHFFFAOYSA-N
MW455.00 g/mol
LogP7.67
Rot. Bonds2

About 14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one

14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one (PubChem CID 139222574) has the molecular formula C29H27ClN2O and a molecular weight of 455.00 g/mol. Its IUPAC name is 14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one.

Molecular Properties

Compound Name14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one
PubChem CID139222574
Molecular FormulaC29H27ClN2O
Molecular Weight455.00 g/mol
Exact Mass454.18
IUPAC Name14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one
SMILESCCn1c2ccccc2c2cc3c(cc21)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N3
InChIInChI=1S/C29H27ClN2O/c1-4-32-24-8-6-5-7-19(24)20-13-22-21(14-25(20)32)27(17-9-11-18(30)12-10-17)28-23(31-22)15-29(2,3)16-26(28)33/h5-14,27,31H,4,15-16H2,1-3H3
InChIKeyGODVKSLAWYWKSY-UHFFFAOYSA-N
XLogP7.67
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one with MolForge

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Related Compounds

10-ethyl-14-(4-fluorophenyl)-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one
CID 139222581
13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one
CID 139222565
cyclopentyl 4-(9-ethylcarbazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 5252635
6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol
CID 75176321
(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 7363321
20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one
CID 139237578
10-(4-chlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3430314
7-(4-chlorophenyl)-10,10-dimethyl-7,9,11,12-tetrahydroindazolo[3,2-b]quinazolin-8-one
CID 137265181
12-[4-(hydroxymethyl)phenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 177269525
(10R)-10-(3,4-dichlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879482
7-(4-chlorophenyl)-10,10-dimethyl-9,11-dihydro-7H-naphtho[1,2-b]chromen-8-one
CID 46210278
(7S)-10,10-dimethyl-7-phenyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 40523336

Frequently Asked Questions

What is the IUPAC name of 14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one?
The IUPAC name of 14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one (CID 139222574) is 14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one.
What is the SMILES notation for 14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one?
The canonical SMILES for 14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one is CCn1c2ccccc2c2cc3c(cc21)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N3.
What is the InChIKey of 14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one?
The InChIKey is GODVKSLAWYWKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O/c1-4-32-24-8-6-5-7-19(24)20-13-22-21(14-25(20)32)27(17-9-11-18(30)12-10-17)28-23(31-22)15-29(2,3)16-26(28)33/h5-14,27,31H,4,15-16H2,1-3H3.
What are the key properties of 14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one?
14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one has a molecular weight of 455.00 g/mol, XLogP of 7.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one is sourced from PubChem (CID 139222574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).