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

C19H17BrN4O — CID 9192921

IUPAC(2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
SMILESCN1CCCN(C(=O)c2ccccc2Br)c2nc3ccccc3nc21
InChIInChI=1S/C19H17BrN4O/c1-23-11-6-12-24(19(25)13-7-2-3-8-14(13)20)18-17(23)21-15-9-4-5-10-16(15)22-18/h2-5,7-10H,6,11-12H2,1H3
InChIKeyNGWFKJMJPZLMJP-UHFFFAOYSA-N
MW397.28 g/mol
LogP3.88
Rot. Bonds1

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

(2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone (PubChem CID 9192921) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is (2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
PubChem CID9192921
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC Name(2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
SMILESCN1CCCN(C(=O)c2ccccc2Br)c2nc3ccccc3nc21
InChIInChI=1S/C19H17BrN4O/c1-23-11-6-12-24(19(25)13-7-2-3-8-14(13)20)18-17(23)21-15-9-4-5-10-16(15)22-18/h2-5,7-10H,6,11-12H2,1H3
InChIKeyNGWFKJMJPZLMJP-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The IUPAC name of (2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone (CID 9192921) is (2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone is CN1CCCN(C(=O)c2ccccc2Br)c2nc3ccccc3nc21.
What is the InChIKey of (2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The InChIKey is NGWFKJMJPZLMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O/c1-23-11-6-12-24(19(25)13-7-2-3-8-14(13)20)18-17(23)21-15-9-4-5-10-16(15)22-18/h2-5,7-10H,6,11-12H2,1H3.
What are the key properties of (2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
(2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone has a molecular weight of 397.28 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone is sourced from PubChem (CID 9192921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).