N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide

C26H27FN2O — CID 121130962

IUPACN-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C26H27FN2O/c27-24-16-14-20(15-17-24)23-13-7-8-18-29(19-23)26(30)28-25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,14-17,23,25H,7-8,13,18-19H2,(H,28,30)
InChIKeySGFCUFARTQUCPI-UHFFFAOYSA-N
MW402.51 g/mol
LogP5.89
Rot. Bonds4

About N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide

N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide (PubChem CID 121130962) has the molecular formula C26H27FN2O and a molecular weight of 402.51 g/mol. Its IUPAC name is N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide
PubChem CID121130962
Molecular FormulaC26H27FN2O
Molecular Weight402.51 g/mol
Exact Mass402.21
IUPAC NameN-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C26H27FN2O/c27-24-16-14-20(15-17-24)23-13-7-8-18-29(19-23)26(30)28-25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,14-17,23,25H,7-8,13,18-19H2,(H,28,30)
InChIKeySGFCUFARTQUCPI-UHFFFAOYSA-N
XLogP5.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one
CID 121130947
3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide
CID 86263909
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
N-pentan-3-yl-3-phenylazepane-1-carboxamide
CID 121146230
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 99903015
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone
CID 99876618
N-benzhydryl-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110882580
3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide
CID 90608883
1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 90608728
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 99876758
[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 90608723

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide?
The IUPAC name of N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide (CID 121130962) is N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide.
What is the SMILES notation for N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide?
The canonical SMILES for N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide?
The InChIKey is SGFCUFARTQUCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O/c27-24-16-14-20(15-17-24)23-13-7-8-18-29(19-23)26(30)28-25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,14-17,23,25H,7-8,13,18-19H2,(H,28,30).
What are the key properties of N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide?
N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide has a molecular weight of 402.51 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide is sourced from PubChem (CID 121130962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).