[(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C23H27N7O — CID 24965643

IUPAC[(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(c2ncc3c(n2)CCCC3)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H27N7O/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/h3,5,7,9,11-12,16-17H,2,4,6,8,10,13-15H2,1H3/t17-/m1/s1
InChIKeyFJESWXBARXLORJ-QGZVFWFLSA-N
MW417.52 g/mol
LogP2.68
Rot. Bonds3

About [(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 24965643) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is [(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID24965643
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name[(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(c2ncc3c(n2)CCCC3)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H27N7O/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/h3,5,7,9,11-12,16-17H,2,4,6,8,10,13-15H2,1H3/t17-/m1/s1
InChIKeyFJESWXBARXLORJ-QGZVFWFLSA-N
XLogP2.68
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 24965643) is [(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CCN(c2ncc3c(n2)CCCC3)CCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is FJESWXBARXLORJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N7O/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/h3,5,7,9,11-12,16-17H,2,4,6,8,10,13-15H2,1H3/t17-/m1/s1.
What are the key properties of [(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 417.52 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 24965643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).