cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone

C17H23NO2 — CID 99883367

IUPACcyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCCN(C(=O)C3CC3)C2)cc1
InChIInChI=1S/C17H23NO2/c1-20-16-9-7-13(8-10-16)15-4-2-3-11-18(12-15)17(19)14-5-6-14/h7-10,14-15H,2-6,11-12H2,1H3/t15-/m1/s1
InChIKeyNHVRNYUDNSIPAZ-OAHLLOKOSA-N
MW273.38 g/mol
LogP3.20
Rot. Bonds3

About cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone

cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 99883367) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID99883367
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namecyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCCN(C(=O)C3CC3)C2)cc1
InChIInChI=1S/C17H23NO2/c1-20-16-9-7-13(8-10-16)15-4-2-3-11-18(12-15)17(19)14-5-6-14/h7-10,14-15H,2-6,11-12H2,1H3/t15-/m1/s1
InChIKeyNHVRNYUDNSIPAZ-OAHLLOKOSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide
CID 121147168
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119313376
3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 121146937
[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883377
3-(4-methoxyphenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121147192
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
N-[2-[3-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]acetamide
CID 121147120

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone (CID 99883367) is cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone is COc1ccc([C@@H]2CCCCN(C(=O)C3CC3)C2)cc1.
What is the InChIKey of cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is NHVRNYUDNSIPAZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23NO2/c1-20-16-9-7-13(8-10-16)15-4-2-3-11-18(12-15)17(19)14-5-6-14/h7-10,14-15H,2-6,11-12H2,1H3/t15-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone?
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 273.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 99883367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).