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

C17H20N4O — CID 27674184

IUPAC[(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
SMILESC[C@@H]1C[C@@H]1C(=O)N1CCCN(C)c2nc3ccccc3nc21
InChIInChI=1S/C17H20N4O/c1-11-10-12(11)17(22)21-9-5-8-20(2)15-16(21)19-14-7-4-3-6-13(14)18-15/h3-4,6-7,11-12H,5,8-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyJMMDRTJFRHVHPJ-NEPJUHHUSA-N
MW296.37 g/mol
LogP2.46
Rot. Bonds1

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

[(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone (PubChem CID 27674184) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is [(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone.

Molecular Properties

Compound Name[(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
PubChem CID27674184
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name[(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
SMILESC[C@@H]1C[C@@H]1C(=O)N1CCCN(C)c2nc3ccccc3nc21
InChIInChI=1S/C17H20N4O/c1-11-10-12(11)17(22)21-9-5-8-20(2)15-16(21)19-14-7-4-3-6-13(14)18-15/h3-4,6-7,11-12H,5,8-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyJMMDRTJFRHVHPJ-NEPJUHHUSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The IUPAC name of [(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone (CID 27674184) is [(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone.
What is the SMILES notation for [(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The canonical SMILES for [(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone is C[C@@H]1C[C@@H]1C(=O)N1CCCN(C)c2nc3ccccc3nc21.
What is the InChIKey of [(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The InChIKey is JMMDRTJFRHVHPJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20N4O/c1-11-10-12(11)17(22)21-9-5-8-20(2)15-16(21)19-14-7-4-3-6-13(14)18-15/h3-4,6-7,11-12H,5,8-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
[(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone has a molecular weight of 296.37 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-methylcyclopropyl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone is sourced from PubChem (CID 27674184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).