[5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone

C23H23N7O — CID 24882716

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4ccccc4n3)CC2)c1
InChIInChI=1S/C23H23N7O/c1-17-7-8-21(30-25-9-10-26-30)19(15-17)22(31)28-11-4-12-29(14-13-28)23-24-16-18-5-2-3-6-20(18)27-23/h2-3,5-10,15-16H,4,11-14H2,1H3
InChIKeyAHMDYOOHWSZVAL-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.87
Rot. Bonds3

About [5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone

[5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 24882716) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID24882716
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4ccccc4n3)CC2)c1
InChIInChI=1S/C23H23N7O/c1-17-7-8-21(30-25-9-10-26-30)19(15-17)22(31)28-11-4-12-29(14-13-28)23-24-16-18-5-2-3-6-20(18)27-23/h2-3,5-10,15-16H,4,11-14H2,1H3
InChIKeyAHMDYOOHWSZVAL-UHFFFAOYSA-N
XLogP2.87
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone (CID 24882716) is [5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4ccccc4n3)CC2)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is AHMDYOOHWSZVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-17-7-8-21(30-25-9-10-26-30)19(15-17)22(31)28-11-4-12-29(14-13-28)23-24-16-18-5-2-3-6-20(18)27-23/h2-3,5-10,15-16H,4,11-14H2,1H3.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 413.49 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 24882716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).