(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide

C21H24FN3O4 — CID 26742077

IUPAC(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C21H24FN3O4/c1-29-17-10-4-14(5-11-17)20(27)24-18-13-25(12-2-3-19(18)26)21(28)23-16-8-6-15(22)7-9-16/h4-11,18-19,26H,2-3,12-13H2,1H3,(H,23,28)(H,24,27)/t18-,19-/m1/s1
InChIKeyAKDJOZCZMFTYGF-RTBURBONSA-N
MW401.44 g/mol
LogP2.62
Rot. Bonds4

About (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide

(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide (PubChem CID 26742077) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide
PubChem CID26742077
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C21H24FN3O4/c1-29-17-10-4-14(5-11-17)20(27)24-18-13-25(12-2-3-19(18)26)21(28)23-16-8-6-15(22)7-9-16/h4-11,18-19,26H,2-3,12-13H2,1H3,(H,23,28)(H,24,27)/t18-,19-/m1/s1
InChIKeyAKDJOZCZMFTYGF-RTBURBONSA-N
XLogP2.62
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide 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 (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide?
The IUPAC name of (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide (CID 26742077) is (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide?
The canonical SMILES for (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide is COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1.
What is the InChIKey of (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide?
The InChIKey is AKDJOZCZMFTYGF-RTBURBONSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-29-17-10-4-14(5-11-17)20(27)24-18-13-25(12-2-3-19(18)26)21(28)23-16-8-6-15(22)7-9-16/h4-11,18-19,26H,2-3,12-13H2,1H3,(H,23,28)(H,24,27)/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide?
(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[(4-methoxybenzoyl)amino]azepane-1-carboxamide is sourced from PubChem (CID 26742077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).