[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone

C19H28N2O3 — CID 164637343

IUPAC[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone
SMILESCOc1cccc(C2(C(=O)N3CCCO[C@@H](CN)C3)CCCC2)c1
InChIInChI=1S/C19H28N2O3/c1-23-16-7-4-6-15(12-16)19(8-2-3-9-19)18(22)21-10-5-11-24-17(13-20)14-21/h4,6-7,12,17H,2-3,5,8-11,13-14,20H2,1H3/t17-/m0/s1
InChIKeySVFWKXOKTDOJTL-KRWDZBQOSA-N
MW332.44 g/mol
LogP2.08
Rot. Bonds4

About [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone

[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone (PubChem CID 164637343) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone
PubChem CID164637343
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone
SMILESCOc1cccc(C2(C(=O)N3CCCO[C@@H](CN)C3)CCCC2)c1
InChIInChI=1S/C19H28N2O3/c1-23-16-7-4-6-15(12-16)19(8-2-3-9-19)18(22)21-10-5-11-24-17(13-20)14-21/h4,6-7,12,17H,2-3,5,8-11,13-14,20H2,1H3/t17-/m0/s1
InChIKeySVFWKXOKTDOJTL-KRWDZBQOSA-N
XLogP2.08
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone with MolForge

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Related Compounds

(3S)-1-[1-(3-methoxyphenyl)cyclopentanecarbonyl]piperidine-3-carboxylic acid
CID 119174323
[1-(3-methoxyphenyl)cyclopentyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489769
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone
CID 120807295
[1-(4-methoxyphenyl)cyclopropyl]-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 91831896
2,7-diazaspiro[4.5]decan-7-yl-[1-(3-methoxyphenyl)cyclopentyl]methanone
CID 126813294
(3R,4R)-4-cyclopropyl-1-[1-(3-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120978354
2-[(2R)-4-[1-(3-methoxy-4-methylphenyl)cyclopentanecarbonyl]morpholin-2-yl]acetic acid
CID 125133752
2-[4-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]morpholin-2-yl]acetic acid
CID 120527779
(3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627881
[1-(3-methoxyphenyl)cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 53016820
2-[4-[1-(3-chlorophenyl)cyclopentanecarbonyl]morpholin-2-yl]acetic acid
CID 119248198
[2-(hydroxymethyl)morpholin-4-yl]-(1-phenylcyclopentyl)methanone
CID 81196589

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone?
The IUPAC name of [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone (CID 164637343) is [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone.
What is the SMILES notation for [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone?
The canonical SMILES for [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone is COc1cccc(C2(C(=O)N3CCCO[C@@H](CN)C3)CCCC2)c1.
What is the InChIKey of [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone?
The InChIKey is SVFWKXOKTDOJTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-23-16-7-4-6-15(12-16)19(8-2-3-9-19)18(22)21-10-5-11-24-17(13-20)14-21/h4,6-7,12,17H,2-3,5,8-11,13-14,20H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone?
[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone has a molecular weight of 332.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone is sourced from PubChem (CID 164637343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).