1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone

C21H24N2O2 — CID 97093023

IUPAC1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)[C@H]2C[C@@H]2c2cccc3ccccc23)CC1
InChIInChI=1S/C21H24N2O2/c1-15(24)22-10-5-11-23(13-12-22)21(25)20-14-19(20)18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,19-20H,5,10-14H2,1H3/t19-,20+/m1/s1
InChIKeyAPMPZIKWVZJPKH-UXHICEINSA-N
MW336.44 g/mol
LogP3.02
Rot. Bonds2

About 1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 97093023) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID97093023
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)[C@H]2C[C@@H]2c2cccc3ccccc23)CC1
InChIInChI=1S/C21H24N2O2/c1-15(24)22-10-5-11-23(13-12-22)21(25)20-14-19(20)18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,19-20H,5,10-14H2,1H3/t19-,20+/m1/s1
InChIKeyAPMPZIKWVZJPKH-UXHICEINSA-N
XLogP3.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 97025073
(4-methyl-1,4-diazepan-1-yl)-[(1R,2R)-2-naphthalen-1-ylcyclopropyl]methanone
CID 166287115
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-naphthalen-1-ylcyclopropyl)methanone
CID 71878166
1-[4-[(1S,2R)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 95620484
2-naphthalen-1-yl-1-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 51896738
(3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one
CID 166287330
1-[4-[(1S,2R)-2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone
CID 95588206
1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone
CID 119417577
[(3R)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 100857908
[2-(2-methoxyphenyl)piperazin-1-yl]-(2-naphthalen-1-ylcyclopropyl)methanone;hydrochloride
CID 120732828
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-[(1R,2R)-2-thiophen-2-ylcyclopropyl]methanone
CID 51896777
2-[(2-naphthalen-1-ylcyclopropanecarbonyl)amino]acetic acid
CID 119350067

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone (CID 97093023) is 1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)[C@H]2C[C@@H]2c2cccc3ccccc23)CC1.
What is the InChIKey of 1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is APMPZIKWVZJPKH-UXHICEINSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15(24)22-10-5-11-23(13-12-22)21(25)20-14-19(20)18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,19-20H,5,10-14H2,1H3/t19-,20+/m1/s1.
What are the key properties of 1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 336.44 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 97093023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).