(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide

C21H25FN2O — CID 93076857

IUPAC(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCc1ccc([C@H]2CCCCCN2C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN2O/c1-16-6-10-18(11-7-16)20-5-3-2-4-14-24(20)21(25)23-15-17-8-12-19(22)13-9-17/h6-13,20H,2-5,14-15H2,1H3,(H,23,25)/t20-/m1/s1
InChIKeyFICVGOQGHBTNEF-HXUWFJFHSA-N
MW340.44 g/mol
LogP4.96
Rot. Bonds3

About (2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide

(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide (PubChem CID 93076857) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is (2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
PubChem CID93076857
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCc1ccc([C@H]2CCCCCN2C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN2O/c1-16-6-10-18(11-7-16)20-5-3-2-4-14-24(20)21(25)23-15-17-8-12-19(22)13-9-17/h6-13,20H,2-5,14-15H2,1H3,(H,23,25)/t20-/m1/s1
InChIKeyFICVGOQGHBTNEF-HXUWFJFHSA-N
XLogP4.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide?
The IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide (CID 93076857) is (2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for (2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for (2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide is Cc1ccc([C@H]2CCCCCN2C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide?
The InChIKey is FICVGOQGHBTNEF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-16-6-10-18(11-7-16)20-5-3-2-4-14-24(20)21(25)23-15-17-8-12-19(22)13-9-17/h6-13,20H,2-5,14-15H2,1H3,(H,23,25)/t20-/m1/s1.
What are the key properties of (2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide?
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide has a molecular weight of 340.44 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 93076857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).