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

C29H27FN2O — CID 139222581

IUPAC10-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
SMILESCCn1c2ccccc2c2cc3c(cc21)C(c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N3
InChIInChI=1S/C29H27FN2O/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
InChIKeyZNBIXTXOZBSYPA-UHFFFAOYSA-N
MW438.55 g/mol
LogP7.15
Rot. Bonds2

About 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

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 (PubChem CID 139222581) has the molecular formula C29H27FN2O and a molecular weight of 438.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID139222581
Molecular FormulaC29H27FN2O
Molecular Weight438.55 g/mol
Exact Mass438.21
IUPAC Name10-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
SMILESCCn1c2ccccc2c2cc3c(cc21)C(c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N3
InChIInChI=1S/C29H27FN2O/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
InChIKeyZNBIXTXOZBSYPA-UHFFFAOYSA-N
XLogP7.15
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 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

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
cyclopentyl 4-(9-ethylcarbazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 5252635
13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one
CID 139222565
(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 7363321
8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 2972061
(7S)-10,10-dimethyl-7-phenyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 40523336
7-(4-aminophenyl)-10,10-dimethyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 14171492
11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 15995788
9-(4-chlorophenyl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
CID 2952417
9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane
CID 169270874
(4R)-4-(4-fluorophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 27878221
8,8-dimethyl-11-(4-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 17060617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c2ccccc2c2cc3c(cc21)C(c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N3.
What is the InChIKey of 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?
The InChIKey is ZNBIXTXOZBSYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O/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 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?
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 has a molecular weight of 438.55 g/mol, XLogP of 7.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139222581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).