[(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C23H23N7O — CID 46868793

IUPAC[(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H23N7O/c1-17-10-13-28(23-24-16-18-6-2-4-8-20(18)27-23)14-15-29(17)22(31)19-7-3-5-9-21(19)30-25-11-12-26-30/h2-9,11-12,16-17H,10,13-15H2,1H3/t17-/m0/s1
InChIKeyBZCVKCOKZBGXCF-KRWDZBQOSA-N
MW413.49 g/mol
LogP2.95
Rot. Bonds3

About [(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 46868793) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is [(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID46868793
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name[(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H23N7O/c1-17-10-13-28(23-24-16-18-6-2-4-8-20(18)27-23)14-15-29(17)22(31)19-7-3-5-9-21(19)30-25-11-12-26-30/h2-9,11-12,16-17H,10,13-15H2,1H3/t17-/m0/s1
InChIKeyBZCVKCOKZBGXCF-KRWDZBQOSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 46868793) is [(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is BZCVKCOKZBGXCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N7O/c1-17-10-13-28(23-24-16-18-6-2-4-8-20(18)27-23)14-15-29(17)22(31)19-7-3-5-9-21(19)30-25-11-12-26-30/h2-9,11-12,16-17H,10,13-15H2,1H3/t17-/m0/s1.
What are the key properties of [(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 413.49 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-methyl-4-quinazolin-2-yl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46868793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).