9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

C19H17FNO3+ — CID 7707495

IUPAC9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESCc1cc(=O)oc2c3c(ccc12)OC[NH+](Cc1ccccc1F)C3
InChIInChI=1S/C19H16FNO3/c1-12-8-18(22)24-19-14(12)6-7-17-15(19)10-21(11-23-17)9-13-4-2-3-5-16(13)20/h2-8H,9-11H2,1H3/p+1
InChIKeyWUHXXHWNPNZQDB-UHFFFAOYSA-O
MW326.35 g/mol
LogP2.18
Rot. Bonds2

About 9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (PubChem CID 7707495) has the molecular formula C19H17FNO3+ and a molecular weight of 326.35 g/mol. Its IUPAC name is 9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.

Molecular Properties

Compound Name9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
PubChem CID7707495
Molecular FormulaC19H17FNO3+
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESCc1cc(=O)oc2c3c(ccc12)OC[NH+](Cc1ccccc1F)C3
InChIInChI=1S/C19H16FNO3/c1-12-8-18(22)24-19-14(12)6-7-17-15(19)10-21(11-23-17)9-13-4-2-3-5-16(13)20/h2-8H,9-11H2,1H3/p+1
InChIKeyWUHXXHWNPNZQDB-UHFFFAOYSA-O
XLogP2.18
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[(4-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7559938
4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 2013226
9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7646810
4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3841038
4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 7645092
16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[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 3447340
9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2044222
2,6-dimethyl-2-phenyl-[1,3]dioxolo[4,5-h]chromen-8-one
CID 11087672
3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2016090
4-methyl-7,7a,13a,14-tetrahydrochromeno[8,7-b]oxanthren-2-one
CID 100988378
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one
CID 7720349
1-[(2-fluorophenyl)methyl]azocan-1-ium
CID 7446378

Frequently Asked Questions

What is the IUPAC name of 9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The IUPAC name of 9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (CID 7707495) is 9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.
What is the SMILES notation for 9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The canonical SMILES for 9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is Cc1cc(=O)oc2c3c(ccc12)OC[NH+](Cc1ccccc1F)C3.
What is the InChIKey of 9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The InChIKey is WUHXXHWNPNZQDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16FNO3/c1-12-8-18(22)24-19-14(12)6-7-17-15(19)10-21(11-23-17)9-13-4-2-3-5-16(13)20/h2-8H,9-11H2,1H3/p+1.
What are the key properties of 9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one has a molecular weight of 326.35 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is sourced from PubChem (CID 7707495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).