4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one

C18H17N3O3 — CID 121495598

IUPAC4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CC(c4ccncc4)C3)cc21
InChIInChI=1S/C18H17N3O3/c1-20-15-8-13(2-3-16(15)24-11-17(20)22)18(23)21-9-14(10-21)12-4-6-19-7-5-12/h2-8,14H,9-11H2,1H3
InChIKeySODTVSSNSVNZLZ-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.68
Rot. Bonds2

About 4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one

4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one (PubChem CID 121495598) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one
PubChem CID121495598
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CC(c4ccncc4)C3)cc21
InChIInChI=1S/C18H17N3O3/c1-20-15-8-13(2-3-16(15)24-11-17(20)22)18(23)21-9-14(10-21)12-4-6-19-7-5-12/h2-8,14H,9-11H2,1H3
InChIKeySODTVSSNSVNZLZ-UHFFFAOYSA-N
XLogP1.68
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 126454100
6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 162632414
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one
CID 110809924
4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 110800893
4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
CID 110806908
(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 164691603
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
3-methyl-9-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 118784014
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110764143

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one (CID 121495598) is 4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)N3CC(c4ccncc4)C3)cc21.
What is the InChIKey of 4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one?
The InChIKey is SODTVSSNSVNZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-20-15-8-13(2-3-16(15)24-11-17(20)22)18(23)21-9-14(10-21)12-4-6-19-7-5-12/h2-8,14H,9-11H2,1H3.
What are the key properties of 4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one?
4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one has a molecular weight of 323.35 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 121495598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).