(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide

C20H22ClFN2O — CID 99979735

IUPAC(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H22ClFN2O/c21-18-8-4-15(5-9-18)13-23-20(25)24-12-2-1-3-17(14-24)16-6-10-19(22)11-7-16/h4-11,17H,1-3,12-14H2,(H,23,25)/t17-/m0/s1
InChIKeyWSPFMYOYDKJHCK-KRWDZBQOSA-N
MW360.86 g/mol
LogP4.96
Rot. Bonds3

About (3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide

(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide (PubChem CID 99979735) has the molecular formula C20H22ClFN2O and a molecular weight of 360.86 g/mol. Its IUPAC name is (3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
PubChem CID99979735
Molecular FormulaC20H22ClFN2O
Molecular Weight360.86 g/mol
Exact Mass360.14
IUPAC Name(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H22ClFN2O/c21-18-8-4-15(5-9-18)13-23-20(25)24-12-2-1-3-17(14-24)16-6-10-19(22)11-7-16/h4-11,17H,1-3,12-14H2,(H,23,25)/t17-/m0/s1
InChIKeyWSPFMYOYDKJHCK-KRWDZBQOSA-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 ≤ 500360.86
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide
CID 121146736
3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide
CID 90608883
3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide
CID 86263909
(3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide
CID 99876754
3-(4-chlorophenyl)-N-cyclopentylazepane-1-carboxamide
CID 121146751
(3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide
CID 99903053
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-difluorophenyl)methanone
CID 121146583
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 99876758
(3S,4S)-N-[(4-chlorophenyl)methyl]-3,4-dihydroxypiperidine-1-carboxamide
CID 56909428
3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608743
3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121146730
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide?
The IUPAC name of (3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide (CID 99979735) is (3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide.
What is the SMILES notation for (3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide?
The canonical SMILES for (3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide is O=C(NCc1ccc(Cl)cc1)N1CCCC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide?
The InChIKey is WSPFMYOYDKJHCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClFN2O/c21-18-8-4-15(5-9-18)13-23-20(25)24-12-2-1-3-17(14-24)16-6-10-19(22)11-7-16/h4-11,17H,1-3,12-14H2,(H,23,25)/t17-/m0/s1.
What are the key properties of (3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide?
(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide has a molecular weight of 360.86 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 (3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide is sourced from PubChem (CID 99979735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).