(3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide

C22H27FN2O2 — CID 99903053

IUPAC(3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCCC[C@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H27FN2O2/c1-27-21-11-5-17(6-12-21)13-14-24-22(26)25-15-3-2-4-19(16-25)18-7-9-20(23)10-8-18/h5-12,19H,2-4,13-16H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyPXWPMGFYGNOEEE-IBGZPJMESA-N
MW370.47 g/mol
LogP4.36
Rot. Bonds5

About (3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide

(3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide (PubChem CID 99903053) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide
PubChem CID99903053
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name(3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCCC[C@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H27FN2O2/c1-27-21-11-5-17(6-12-21)13-14-24-22(26)25-15-3-2-4-19(16-25)18-7-9-20(23)10-8-18/h5-12,19H,2-4,13-16H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyPXWPMGFYGNOEEE-IBGZPJMESA-N
XLogP4.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide
CID 86263909
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 90608786
N-[2-(4-fluorophenyl)ethyl]-3-methylpiperidine-1-carboxamide
CID 108902116
3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90505512
N-(2-cyclopentylethyl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86876553
(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
CID 99979735
N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide
CID 121147168
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024
N-[4-(4-methoxyphenyl)butyl]pyrrolidine-1-carboxamide
CID 75377861
N-[2-[3-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]acetamide
CID 121147120
3-(4-methoxyphenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121147192
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide?
The IUPAC name of (3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide (CID 99903053) is (3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide is COc1ccc(CCNC(=O)N2CCCC[C@H](c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide?
The InChIKey is PXWPMGFYGNOEEE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-27-21-11-5-17(6-12-21)13-14-24-22(26)25-15-3-2-4-19(16-25)18-7-9-20(23)10-8-18/h5-12,19H,2-4,13-16H2,1H3,(H,24,26)/t19-/m0/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide?
(3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 99903053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).