(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone

C20H20N4O — CID 9192955

IUPAC(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)c1
InChIInChI=1S/C20H20N4O/c1-14-7-5-8-15(13-14)20(25)24-12-6-11-23(2)18-19(24)22-17-10-4-3-9-16(17)21-18/h3-5,7-10,13H,6,11-12H2,1-2H3
InChIKeyCUGVASJITWLUHT-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.42
Rot. Bonds1

About (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone

(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone (PubChem CID 9192955) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone
PubChem CID9192955
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)c1
InChIInChI=1S/C20H20N4O/c1-14-7-5-8-15(13-14)20(25)24-12-6-11-23(2)18-19(24)22-17-10-4-3-9-16(17)21-18/h3-5,7-10,13H,6,11-12H2,1-2H3
InChIKeyCUGVASJITWLUHT-UHFFFAOYSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone?
The IUPAC name of (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone (CID 9192955) is (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone.
What is the SMILES notation for (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone?
The canonical SMILES for (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)c1.
What is the InChIKey of (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone?
The InChIKey is CUGVASJITWLUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-14-7-5-8-15(13-14)20(25)24-12-6-11-23(2)18-19(24)22-17-10-4-3-9-16(17)21-18/h3-5,7-10,13H,6,11-12H2,1-2H3.
What are the key properties of (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone?
(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone has a molecular weight of 332.41 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone is sourced from PubChem (CID 9192955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).