2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile

C20H18ClN5 — CID 87014827

IUPAC2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(c2ncnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H18ClN5/c21-16-6-7-17-18(12-16)23-14-24-20(17)26-9-3-8-25(10-11-26)19-5-2-1-4-15(19)13-22/h1-2,4-7,12,14H,3,8-11H2
InChIKeySQUIMUKRJQQSKR-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.87
Rot. Bonds2

About 2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile

2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 87014827) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID87014827
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(c2ncnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H18ClN5/c21-16-6-7-17-18(12-16)23-14-24-20(17)26-9-3-8-25(10-11-26)19-5-2-1-4-15(19)13-22/h1-2,4-7,12,14H,3,8-11H2
InChIKeySQUIMUKRJQQSKR-UHFFFAOYSA-N
XLogP3.87
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-4-(4-ethyl-1,4-diazepan-1-yl)quinazoline
CID 86933291
1-(7-chloroquinazolin-4-yl)piperidin-4-ol
CID 17488821
7-chloro-4-[3-(ethoxymethyl)piperidin-1-yl]quinazoline
CID 86949423
1-(7-chloroquinazolin-4-yl)-N,N-dimethylpiperidin-3-amine
CID 86885508
1-[2-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 86860791
4-(azepan-1-yl)quinazoline
CID 5207391
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
1-[4-(6-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 171328778
4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-chloroquinazoline
CID 24606917
[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 133314829
4-(7-chloroquinazolin-4-yl)piperazin-2-one
CID 24507988
4-(azocan-1-yl)quinazolin-7-amine
CID 65337382

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile (CID 87014827) is 2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccccc1N1CCCN(c2ncnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is SQUIMUKRJQQSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5/c21-16-6-7-17-18(12-16)23-14-24-20(17)26-9-3-8-25(10-11-26)19-5-2-1-4-15(19)13-22/h1-2,4-7,12,14H,3,8-11H2.
What are the key properties of 2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile?
2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 363.85 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 87014827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).