N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide

C36H44FNO3 — CID 42702317

IUPACN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N(Cc2ccc(F)cc2)CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)c1
InChIInChI=1S/C36H44FNO3/c1-24(2)26-10-14-32-27(18-26)11-15-33-35(3,16-7-17-36(32,33)4)23-38(22-25-8-12-29(37)13-9-25)34(39)28-19-30(40-5)21-31(20-28)41-6/h8-10,12-14,18-21,24,33H,7,11,15-17,22-23H2,1-6H3
InChIKeyVHCKWVIINNBEKV-UHFFFAOYSA-N
MW557.75 g/mol
LogP8.32
Rot. Bonds8

About N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide

N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide (PubChem CID 42702317) has the molecular formula C36H44FNO3 and a molecular weight of 557.75 g/mol. Its IUPAC name is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide
PubChem CID42702317
Molecular FormulaC36H44FNO3
Molecular Weight557.75 g/mol
Exact Mass557.33
IUPAC NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N(Cc2ccc(F)cc2)CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)c1
InChIInChI=1S/C36H44FNO3/c1-24(2)26-10-14-32-27(18-26)11-15-33-35(3,16-7-17-36(32,33)4)23-38(22-25-8-12-29(37)13-9-25)34(39)28-19-30(40-5)21-31(20-28)41-6/h8-10,12-14,18-21,24,33H,7,11,15-17,22-23H2,1-6H3
InChIKeyVHCKWVIINNBEKV-UHFFFAOYSA-N
XLogP8.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.75
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide 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 N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide (CID 42702317) is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N(Cc2ccc(F)cc2)CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)c1.
What is the InChIKey of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide?
The InChIKey is VHCKWVIINNBEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FNO3/c1-24(2)26-10-14-32-27(18-26)11-15-33-35(3,16-7-17-36(32,33)4)23-38(22-25-8-12-29(37)13-9-25)34(39)28-19-30(40-5)21-31(20-28)41-6/h8-10,12-14,18-21,24,33H,7,11,15-17,22-23H2,1-6H3.
What are the key properties of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide?
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide has a molecular weight of 557.75 g/mol, XLogP of 8.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 42702317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).