6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

C22H22FNO3 — CID 3785507

IUPAC6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCCCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1ccccc1F)CO3
InChIInChI=1S/C22H22FNO3/c1-3-4-7-15-11-20(25)27-22-14(2)21-16(10-17(15)22)12-24(13-26-21)19-9-6-5-8-18(19)23/h5-6,8-11H,3-4,7,12-13H2,1-2H3
InChIKeyHTFQKFQOJGDKEY-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.94
Rot. Bonds4

About 6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (PubChem CID 3785507) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is 6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.

Molecular Properties

Compound Name6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
PubChem CID3785507
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCCCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1ccccc1F)CO3
InChIInChI=1S/C22H22FNO3/c1-3-4-7-15-11-20(25)27-22-14(2)21-16(10-17(15)22)12-24(13-26-21)19-9-6-5-8-18(19)23/h5-6,8-11H,3-4,7,12-13H2,1-2H3
InChIKeyHTFQKFQOJGDKEY-UHFFFAOYSA-N
XLogP4.94
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3773508
3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3818466
3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 2040721
6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3692037
6-ethyl-10-methyl-3-(1,3-thiazol-2-yl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4893084
4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3775655
9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3727217
6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3742678
3-cyclopentyl-6-ethyl-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 7680075
9-(4-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3719093
7-benzyl-3-(5-chloro-2-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3713285
6-chloro-9-(2-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3793446

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The IUPAC name of 6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (CID 3785507) is 6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.
What is the SMILES notation for 6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The canonical SMILES for 6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is CCCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1ccccc1F)CO3.
What is the InChIKey of 6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The InChIKey is HTFQKFQOJGDKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-3-4-7-15-11-20(25)27-22-14(2)21-16(10-17(15)22)12-24(13-26-21)19-9-6-5-8-18(19)23/h5-6,8-11H,3-4,7,12-13H2,1-2H3.
What are the key properties of 6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one has a molecular weight of 367.42 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is sourced from PubChem (CID 3785507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).