2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione

C21H19N3O3 — CID 102063417

IUPAC2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione
SMILESCC(=O)c1ccc(N2C(=O)CCn3c(nc4ccccc4c3=O)C2C)cc1
InChIInChI=1S/C21H19N3O3/c1-13-20-22-18-6-4-3-5-17(18)21(27)23(20)12-11-19(26)24(13)16-9-7-15(8-10-16)14(2)25/h3-10,13H,11-12H2,1-2H3
InChIKeyZPJRELZHBUPHHO-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.10
Rot. Bonds2

About 2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione

2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione (PubChem CID 102063417) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione.

Molecular Properties

Compound Name2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione
PubChem CID102063417
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione
SMILESCC(=O)c1ccc(N2C(=O)CCn3c(nc4ccccc4c3=O)C2C)cc1
InChIInChI=1S/C21H19N3O3/c1-13-20-22-18-6-4-3-5-17(18)21(27)23(20)12-11-19(26)24(13)16-9-7-15(8-10-16)14(2)25/h3-10,13H,11-12H2,1-2H3
InChIKeyZPJRELZHBUPHHO-UHFFFAOYSA-N
XLogP3.10
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione?
The IUPAC name of 2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione (CID 102063417) is 2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione.
What is the SMILES notation for 2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione?
The canonical SMILES for 2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione is CC(=O)c1ccc(N2C(=O)CCn3c(nc4ccccc4c3=O)C2C)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione?
The InChIKey is ZPJRELZHBUPHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13-20-22-18-6-4-3-5-17(18)21(27)23(20)12-11-19(26)24(13)16-9-7-15(8-10-16)14(2)25/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione?
2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione has a molecular weight of 361.40 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-1-methyl-4,5-dihydro-1H-[1,4]diazepino[2,1-b]quinazoline-3,7-dione is sourced from PubChem (CID 102063417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).