2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one

C17H18N2O3 — CID 164641505

IUPAC2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCOc3ccccc3[C@@H]2C)c[nH]1
InChIInChI=1S/C17H18N2O3/c1-11-9-15(20)14(10-18-11)17(21)19-7-8-22-16-6-4-3-5-13(16)12(19)2/h3-6,9-10,12H,7-8H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyXQEIXQPVODSOHP-LBPRGKRZSA-N
MW298.34 g/mol
LogP2.28
Rot. Bonds1

About 2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one

2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one (PubChem CID 164641505) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one
PubChem CID164641505
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCOc3ccccc3[C@@H]2C)c[nH]1
InChIInChI=1S/C17H18N2O3/c1-11-9-15(20)14(10-18-11)17(21)19-7-8-22-16-6-4-3-5-13(16)12(19)2/h3-6,9-10,12H,7-8H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyXQEIXQPVODSOHP-LBPRGKRZSA-N
XLogP2.28
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one with MolForge

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Related Compounds

2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 110872008
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone
CID 110872018
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
CID 110872036
2-methyl-5-[(2R)-2-(2-methylphenyl)morpholine-4-carbonyl]-1H-pyridin-4-one
CID 97072792
4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029572
2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 154743980
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone
CID 110872035
5-(4,8-dimethyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-methyl-1H-pyridin-4-one
CID 154765814
5-(1,3-dihydroisoindole-2-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103717991
5-(4-amino-2-methylpiperidine-1-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103821481
5-(2,6-dimethylmorpholine-4-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103696163
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103718289

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one?
The IUPAC name of 2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one (CID 164641505) is 2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one.
What is the SMILES notation for 2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one?
The canonical SMILES for 2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one is Cc1cc(=O)c(C(=O)N2CCOc3ccccc3[C@@H]2C)c[nH]1.
What is the InChIKey of 2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one?
The InChIKey is XQEIXQPVODSOHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-9-15(20)14(10-18-11)17(21)19-7-8-22-16-6-4-3-5-13(16)12(19)2/h3-6,9-10,12H,7-8H2,1-2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of 2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one?
2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one has a molecular weight of 298.34 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one is sourced from PubChem (CID 164641505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).