6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one

C30H40ClNO2 — CID 167510079

IUPAC6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one
SMILESCC12CCCCC1CCC1C2CCC2(C)C(CCCc3nc4ccc(Cl)cc4c(=O)o3)CCC12
InChIInChI=1S/C30H40ClNO2/c1-29-16-4-3-6-19(29)9-12-22-24-13-10-20(30(24,2)17-15-25(22)29)7-5-8-27-32-26-14-11-21(31)18-23(26)28(33)34-27/h11,14,18-20,22,24-25H,3-10,12-13,15-17H2,1-2H3
InChIKeyYEMHBGSUUBVGSX-UHFFFAOYSA-N
MW482.11 g/mol
LogP8.21
Rot. Bonds4

About 6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one

6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one (PubChem CID 167510079) has the molecular formula C30H40ClNO2 and a molecular weight of 482.11 g/mol. Its IUPAC name is 6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one
PubChem CID167510079
Molecular FormulaC30H40ClNO2
Molecular Weight482.11 g/mol
Exact Mass481.27
IUPAC Name6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one
SMILESCC12CCCCC1CCC1C2CCC2(C)C(CCCc3nc4ccc(Cl)cc4c(=O)o3)CCC12
InChIInChI=1S/C30H40ClNO2/c1-29-16-4-3-6-19(29)9-12-22-24-13-10-20(30(24,2)17-15-25(22)29)7-5-8-27-32-26-14-11-21(31)18-23(26)28(33)34-27/h11,14,18-20,22,24-25H,3-10,12-13,15-17H2,1-2H3
InChIKeyYEMHBGSUUBVGSX-UHFFFAOYSA-N
XLogP8.21
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.11
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one (CID 167510079) is 6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one is CC12CCCCC1CCC1C2CCC2(C)C(CCCc3nc4ccc(Cl)cc4c(=O)o3)CCC12.
What is the InChIKey of 6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one?
The InChIKey is YEMHBGSUUBVGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClNO2/c1-29-16-4-3-6-19(29)9-12-22-24-13-10-20(30(24,2)17-15-25(22)29)7-5-8-27-32-26-14-11-21(31)18-23(26)28(33)34-27/h11,14,18-20,22,24-25H,3-10,12-13,15-17H2,1-2H3.
What are the key properties of 6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one?
6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one has a molecular weight of 482.11 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 167510079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).