cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone

C23H26N2O2 — CID 110798986

IUPACcyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(-c2ccccc2)c1)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C23H26N2O2/c26-22(19-9-4-10-19)24-13-6-14-25(16-15-24)23(27)21-12-5-11-20(17-21)18-7-2-1-3-8-18/h1-3,5,7-8,11-12,17,19H,4,6,9-10,13-16H2
InChIKeyCDIYLXXTMGUUNS-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.83
Rot. Bonds3

About cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110798986) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110798986
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Namecyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(-c2ccccc2)c1)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C23H26N2O2/c26-22(19-9-4-10-19)24-13-6-14-25(16-15-24)23(27)21-12-5-11-20(17-21)18-7-2-1-3-8-18/h1-3,5,7-8,11-12,17,19H,4,6,9-10,13-16H2
InChIKeyCDIYLXXTMGUUNS-UHFFFAOYSA-N
XLogP3.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72859947
(3-hydroxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110868609
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
4-(cyclobutanecarbonyl)-N-(4-phenylphenyl)-1,4-diazepane-1-carboxamide
CID 74243293
cyclobutyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809284
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
[3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543486
3-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 71189662
[3-(3-hydroxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 53218719
[1-[3-(4-amino-2-pyridinyl)benzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 119064242

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone (CID 110798986) is cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1cccc(-c2ccccc2)c1)N1CCCN(C(=O)C2CCC2)CC1.
What is the InChIKey of cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is CDIYLXXTMGUUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-22(19-9-4-10-19)24-13-6-14-25(16-15-24)23(27)21-12-5-11-20(17-21)18-7-2-1-3-8-18/h1-3,5,7-8,11-12,17,19H,4,6,9-10,13-16H2.
What are the key properties of cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 362.47 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110798986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).