3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one

C31H33ClN4O2 — CID 10256409

IUPAC3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one
SMILESCC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C31H33ClN4O2/c1-22(2)29(35-18-17-34(16-15-28(35)37)20-23-9-5-3-6-10-23)30-33-27-19-25(32)13-14-26(27)31(38)36(30)21-24-11-7-4-8-12-24/h3-14,19,22,29H,15-18,20-21H2,1-2H3
InChIKeyUJELICBMZYJMAT-UHFFFAOYSA-N
MW529.08 g/mol
LogP5.53
Rot. Bonds7

About 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one

3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one (PubChem CID 10256409) has the molecular formula C31H33ClN4O2 and a molecular weight of 529.08 g/mol. Its IUPAC name is 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one
PubChem CID10256409
Molecular FormulaC31H33ClN4O2
Molecular Weight529.08 g/mol
Exact Mass528.23
IUPAC Name3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one
SMILESCC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C31H33ClN4O2/c1-22(2)29(35-18-17-34(16-15-28(35)37)20-23-9-5-3-6-10-23)30-33-27-19-25(32)13-14-26(27)31(38)36(30)21-24-11-7-4-8-12-24/h3-14,19,22,29H,15-18,20-21H2,1-2H3
InChIKeyUJELICBMZYJMAT-UHFFFAOYSA-N
XLogP5.53
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one?
The IUPAC name of 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one (CID 10256409) is 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one is CC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one?
The InChIKey is UJELICBMZYJMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O2/c1-22(2)29(35-18-17-34(16-15-28(35)37)20-23-9-5-3-6-10-23)30-33-27-19-25(32)13-14-26(27)31(38)36(30)21-24-11-7-4-8-12-24/h3-14,19,22,29H,15-18,20-21H2,1-2H3.
What are the key properties of 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one?
3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one has a molecular weight of 529.08 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one is sourced from PubChem (CID 10256409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).