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

C19H17FNO3+ — CID 7559938

IUPAC9-[(4-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+](Cc1ccc(F)cc1)C3
InChIInChI=1S/C19H16FNO3/c1-12-8-18(22)24-19-15(12)6-7-17-16(19)10-21(11-23-17)9-13-2-4-14(20)5-3-13/h2-8H,9-11H2,1H3/p+1
InChIKeyUSSSEEPDJMMRQP-UHFFFAOYSA-O
MW326.35 g/mol
LogP2.18
Rot. Bonds2

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

9-[(4-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (PubChem CID 7559938) has the molecular formula C19H17FNO3+ and a molecular weight of 326.35 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
PubChem CID7559938
Molecular FormulaC19H17FNO3+
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name9-[(4-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+](Cc1ccc(F)cc1)C3
InChIInChI=1S/C19H16FNO3/c1-12-8-18(22)24-19-15(12)6-7-17-16(19)10-21(11-23-17)9-13-2-4-14(20)5-3-13/h2-8H,9-11H2,1H3/p+1
InChIKeyUSSSEEPDJMMRQP-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-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7707495
4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 7645092
3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium
CID 3527768
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-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915640
4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2021999
9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7679882
9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2044222
12-chloro-3-[(4-methylphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2014073
9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7646810
4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666775
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2045079

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (CID 7559938) is 9-[(4-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-[(4-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The canonical SMILES for 9-[(4-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+](Cc1ccc(F)cc1)C3.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The InChIKey is USSSEEPDJMMRQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16FNO3/c1-12-8-18(22)24-19-15(12)6-7-17-16(19)10-21(11-23-17)9-13-2-4-14(20)5-3-13/h2-8H,9-11H2,1H3/p+1.
What are the key properties of 9-[(4-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
9-[(4-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-[(4-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is sourced from PubChem (CID 7559938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).