3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile

C17H19N3O2 — CID 110797001

IUPAC3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/C17H19N3O2/c18-12-13-3-1-4-15(11-13)17(22)20-8-2-7-19(9-10-20)16(21)14-5-6-14/h1,3-4,11,14H,2,5-10H2
InChIKeyUPKSLQZHXFPAKJ-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.64
Rot. Bonds2

About 3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile

3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile (PubChem CID 110797001) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
PubChem CID110797001
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/C17H19N3O2/c18-12-13-3-1-4-15(11-13)17(22)20-8-2-7-19(9-10-20)16(21)14-5-6-14/h1,3-4,11,14H,2,5-10H2
InChIKeyUPKSLQZHXFPAKJ-UHFFFAOYSA-N
XLogP1.64
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 24690177
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3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzonitrile
CID 113080898
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
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3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110808161
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110798986
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile (CID 110797001) is 3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)c1.
What is the InChIKey of 3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The InChIKey is UPKSLQZHXFPAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c18-12-13-3-1-4-15(11-13)17(22)20-8-2-7-19(9-10-20)16(21)14-5-6-14/h1,3-4,11,14H,2,5-10H2.
What are the key properties of 3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile?
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile has a molecular weight of 297.36 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile is sourced from PubChem (CID 110797001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).