1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one

C18H19N7O3 — CID 32558310

IUPAC1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESCN1CCCN(C(=O)CCn2cnc([N+](=O)[O-])c2)c2nc3ccccc3nc21
InChIInChI=1S/C18H19N7O3/c1-22-8-4-9-24(16(26)7-10-23-11-15(19-12-23)25(27)28)18-17(22)20-13-5-2-3-6-14(13)21-18/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyCPKRWFPRTPYVHS-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.00
Rot. Bonds4

About 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one

1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one (PubChem CID 32558310) has the molecular formula C18H19N7O3 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one
PubChem CID32558310
Molecular FormulaC18H19N7O3
Molecular Weight381.40 g/mol
Exact Mass381.15
IUPAC Name1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESCN1CCCN(C(=O)CCn2cnc([N+](=O)[O-])c2)c2nc3ccccc3nc21
InChIInChI=1S/C18H19N7O3/c1-22-8-4-9-24(16(26)7-10-23-11-15(19-12-23)25(27)28)18-17(22)20-13-5-2-3-6-14(13)21-18/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyCPKRWFPRTPYVHS-UHFFFAOYSA-N
XLogP2.00
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one?
The IUPAC name of 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one (CID 32558310) is 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one is CN1CCCN(C(=O)CCn2cnc([N+](=O)[O-])c2)c2nc3ccccc3nc21.
What is the InChIKey of 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one?
The InChIKey is CPKRWFPRTPYVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3/c1-22-8-4-9-24(16(26)7-10-23-11-15(19-12-23)25(27)28)18-17(22)20-13-5-2-3-6-14(13)21-18/h2-3,5-6,11-12H,4,7-10H2,1H3.
What are the key properties of 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one?
1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one has a molecular weight of 381.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one is sourced from PubChem (CID 32558310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).