N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide

C30H39FN2O4 — CID 25339627

IUPACN-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide
SMILESCOc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C30H39FN2O4/c1-28(2)18-25(33-27(35)21-6-5-7-22(31)16-21)30(15-14-29(3,36)17-24(28)30)13-12-26(34)32-19-20-8-10-23(37-4)11-9-20/h5-11,16,24-25,36H,12-15,17-19H2,1-4H3,(H,32,34)(H,33,35)/t24-,25-,29-,30-/m0/s1
InChIKeySBKHYYVYLPPJLO-RCYOKLDESA-N
MW510.65 g/mol
LogP5.00
Rot. Bonds8

About N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide

N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide (PubChem CID 25339627) has the molecular formula C30H39FN2O4 and a molecular weight of 510.65 g/mol. Its IUPAC name is N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide
PubChem CID25339627
Molecular FormulaC30H39FN2O4
Molecular Weight510.65 g/mol
Exact Mass510.29
IUPAC NameN-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide
SMILESCOc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C30H39FN2O4/c1-28(2)18-25(33-27(35)21-6-5-7-22(31)16-21)30(15-14-29(3,36)17-24(28)30)13-12-26(34)32-19-20-8-10-23(37-4)11-9-20/h5-11,16,24-25,36H,12-15,17-19H2,1-4H3,(H,32,34)(H,33,35)/t24-,25-,29-,30-/m0/s1
InChIKeySBKHYYVYLPPJLO-RCYOKLDESA-N
XLogP5.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide 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-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide?
The IUPAC name of N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide (CID 25339627) is N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide is COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide?
The InChIKey is SBKHYYVYLPPJLO-RCYOKLDESA-N. The full InChI is InChI=1S/C30H39FN2O4/c1-28(2)18-25(33-27(35)21-6-5-7-22(31)16-21)30(15-14-29(3,36)17-24(28)30)13-12-26(34)32-19-20-8-10-23(37-4)11-9-20/h5-11,16,24-25,36H,12-15,17-19H2,1-4H3,(H,32,34)(H,33,35)/t24-,25-,29-,30-/m0/s1.
What are the key properties of N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide?
N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide has a molecular weight of 510.65 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 25339627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).