(3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one

C20H22N2O2 — CID 166287330

IUPAC(3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one
SMILESC[C@H]1C(=O)NCCCN1C(=O)[C@@H]1C[C@H]1c1cccc2ccccc12
InChIInChI=1S/C20H22N2O2/c1-13-19(23)21-10-5-11-22(13)20(24)18-12-17(18)16-9-4-7-14-6-2-3-8-15(14)16/h2-4,6-9,13,17-18H,5,10-12H2,1H3,(H,21,23)/t13-,17-,18+/m0/s1
InChIKeyOWLZAYWAQKOCTD-DOPJRALCSA-N
MW322.41 g/mol
LogP2.68
Rot. Bonds2

About (3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one

(3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one (PubChem CID 166287330) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one
PubChem CID166287330
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one
SMILESC[C@H]1C(=O)NCCCN1C(=O)[C@@H]1C[C@H]1c1cccc2ccccc12
InChIInChI=1S/C20H22N2O2/c1-13-19(23)21-10-5-11-22(13)20(24)18-12-17(18)16-9-4-7-14-6-2-3-8-15(14)16/h2-4,6-9,13,17-18H,5,10-12H2,1H3,(H,21,23)/t13-,17-,18+/m0/s1
InChIKeyOWLZAYWAQKOCTD-DOPJRALCSA-N
XLogP2.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one with MolForge

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Related Compounds

1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 97025073
1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone
CID 97093023
(4-methyl-1,4-diazepan-1-yl)-[(1R,2R)-2-naphthalen-1-ylcyclopropyl]methanone
CID 166287115
[2-(2-methoxyphenyl)piperazin-1-yl]-(2-naphthalen-1-ylcyclopropyl)methanone;hydrochloride
CID 120732828
N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
CID 136581509
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-naphthalen-1-ylcyclopropyl)methanone
CID 71878166
4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one
CID 166219985
2-naphthalen-1-yl-N-pyrrolidin-3-ylcyclopropane-1-carboxamide;hydrochloride
CID 119454446
3-methyl-4-(4-methylpyrrolidine-3-carbonyl)piperazin-2-one
CID 63714193
(2-methylpiperidin-1-yl)-(5-naphthalen-1-ylpyrazolidin-3-yl)methanone
CID 75605825
(3R)-3-methyl-4-(4-phenylbenzoyl)piperazin-2-one
CID 25283888
(3S)-4-(4-benzylbenzoyl)-3-methylpiperazin-2-one
CID 25283951

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one (CID 166287330) is (3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one is C[C@H]1C(=O)NCCCN1C(=O)[C@@H]1C[C@H]1c1cccc2ccccc12.
What is the InChIKey of (3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one?
The InChIKey is OWLZAYWAQKOCTD-DOPJRALCSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-13-19(23)21-10-5-11-22(13)20(24)18-12-17(18)16-9-4-7-14-6-2-3-8-15(14)16/h2-4,6-9,13,17-18H,5,10-12H2,1H3,(H,21,23)/t13-,17-,18+/m0/s1.
What are the key properties of (3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one?
(3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one has a molecular weight of 322.41 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 166287330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).