3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C18H19NO5 — CID 110276463

IUPAC3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCC(=O)c1cc2ccc3c(c2oc1=O)CN(CC1CCCO1)CO3
InChIInChI=1S/C18H19NO5/c1-11(20)14-7-12-4-5-16-15(17(12)24-18(14)21)9-19(10-23-16)8-13-3-2-6-22-13/h4-5,7,13H,2-3,6,8-10H2,1H3
InChIKeyWGIGYSOOFZFIJD-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.33
Rot. Bonds3

About 3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 110276463) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID110276463
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCC(=O)c1cc2ccc3c(c2oc1=O)CN(CC1CCCO1)CO3
InChIInChI=1S/C18H19NO5/c1-11(20)14-7-12-4-5-16-15(17(12)24-18(14)21)9-19(10-23-16)8-13-3-2-6-22-13/h4-5,7,13H,2-3,6,8-10H2,1H3
InChIKeyWGIGYSOOFZFIJD-UHFFFAOYSA-N
XLogP2.33
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 40917105
1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
CID 1279724
(2Z)-2-[(2-chlorophenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276290
9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one
CID 146636721
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276341
9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 74587901
16-[2-(oxolan-2-yl)ethyl]-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione
CID 76955755
3-acetyl-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82522716
9-chloro-5-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline
CID 23826903
10-methyl-3-[[(2S)-oxolan-2-yl]methyl]-6-phenyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 7679113
3-acetyl-1-(oxolan-2-ylmethyl)-6-phenylpyridin-2-one
CID 82520976
4,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-3-one
CID 117025156

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 110276463) is 3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CC(=O)c1cc2ccc3c(c2oc1=O)CN(CC1CCCO1)CO3.
What is the InChIKey of 3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is WGIGYSOOFZFIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-11(20)14-7-12-4-5-16-15(17(12)24-18(14)21)9-19(10-23-16)8-13-3-2-6-22-13/h4-5,7,13H,2-3,6,8-10H2,1H3.
What are the key properties of 3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 329.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 110276463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).