[4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone

C21H23ClN2O2 — CID 77081749

IUPAC[4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
SMILESO=C(c1cccc2c(Cl)cccc12)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C21H23ClN2O2/c22-19-10-3-7-16-17(19)8-2-9-18(16)21(26)24-12-4-11-23(13-14-24)20(25)15-5-1-6-15/h2-3,7-10,15H,1,4-6,11-14H2
InChIKeyONVNINUBDLNFEI-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.97
Rot. Bonds2

About [4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone

[4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone (PubChem CID 77081749) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is [4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
PubChem CID77081749
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name[4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
SMILESO=C(c1cccc2c(Cl)cccc12)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C21H23ClN2O2/c22-19-10-3-7-16-17(19)8-2-9-18(16)21(26)24-12-4-11-23(13-14-24)20(25)15-5-1-6-15/h2-3,7-10,15H,1,4-6,11-14H2
InChIKeyONVNINUBDLNFEI-UHFFFAOYSA-N
XLogP3.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 110797839
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
azepan-1-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 27659108
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119287862
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809344
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110799419
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 17223445
cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110798986

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
The IUPAC name of [4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone (CID 77081749) is [4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
The canonical SMILES for [4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone is O=C(c1cccc2c(Cl)cccc12)N1CCCN(C(=O)C2CCC2)CC1.
What is the InChIKey of [4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
The InChIKey is ONVNINUBDLNFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c22-19-10-3-7-16-17(19)8-2-9-18(16)21(26)24-12-4-11-23(13-14-24)20(25)15-5-1-6-15/h2-3,7-10,15H,1,4-6,11-14H2.
What are the key properties of [4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
[4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone has a molecular weight of 370.88 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 77081749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).