6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C17H15ClN2O4 — CID 4902392

IUPAC6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1cc(N2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)no1
InChIInChI=1S/C17H15ClN2O4/c1-8-4-14(19-24-8)20-6-12-15-11(5-13(18)16(12)22-7-20)9(2)10(3)17(21)23-15/h4-5H,6-7H2,1-3H3
InChIKeyNGCYLIUSAZPIJH-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.72
Rot. Bonds1

About 6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 4902392) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is 6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID4902392
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1cc(N2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)no1
InChIInChI=1S/C17H15ClN2O4/c1-8-4-14(19-24-8)20-6-12-15-11(5-13(18)16(12)22-7-20)9(2)10(3)17(21)23-15/h4-5H,6-7H2,1-3H3
InChIKeyNGCYLIUSAZPIJH-UHFFFAOYSA-N
XLogP3.72
TPSA68.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6,7,10-trimethyl-3-(5-methyl-1,2-oxazol-3-yl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4971287
6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3698219
6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3825481
4-methyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4970332
3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3714750
3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3491131
6-chloro-3,4-dimethyl-9-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 7735553
3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3282031
6-chloro-9-(2-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3793446
8-chloro-4-(3-chloro-4-fluorophenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 4527303
6-chloro-9-(3-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3769534
4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3775655

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 4902392) is 6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1cc(N2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)no1.
What is the InChIKey of 6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is NGCYLIUSAZPIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-8-4-14(19-24-8)20-6-12-15-11(5-13(18)16(12)22-7-20)9(2)10(3)17(21)23-15/h4-5H,6-7H2,1-3H3.
What are the key properties of 6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 346.77 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 4902392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).