4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one

C22H19N5O2 — CID 2106450

IUPAC4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one
SMILESCN1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2nc3ccccc3nc21
InChIInChI=1S/C22H19N5O2/c1-26-11-6-12-27(21-20(26)24-17-9-4-5-10-18(17)25-21)22(29)15-13-19(28)23-16-8-3-2-7-14(15)16/h2-5,7-10,13H,6,11-12H2,1H3,(H,23,28)
InChIKeyDOYNBXKTVKMBBZ-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.96
Rot. Bonds1

About 4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one

4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one (PubChem CID 2106450) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one
PubChem CID2106450
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one
SMILESCN1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2nc3ccccc3nc21
InChIInChI=1S/C22H19N5O2/c1-26-11-6-12-27(21-20(26)24-17-9-4-5-10-18(17)25-21)22(29)15-13-19(28)23-16-8-3-2-7-14(15)16/h2-5,7-10,13H,6,11-12H2,1H3,(H,23,28)
InChIKeyDOYNBXKTVKMBBZ-UHFFFAOYSA-N
XLogP2.96
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one?
The IUPAC name of 4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one (CID 2106450) is 4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one is CN1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2nc3ccccc3nc21.
What is the InChIKey of 4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one?
The InChIKey is DOYNBXKTVKMBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-26-11-6-12-27(21-20(26)24-17-9-4-5-10-18(17)25-21)22(29)15-13-19(28)23-16-8-3-2-7-14(15)16/h2-5,7-10,13H,6,11-12H2,1H3,(H,23,28).
What are the key properties of 4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one?
4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one has a molecular weight of 385.43 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one is sourced from PubChem (CID 2106450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).