9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C25H21NO3 — CID 20915639

IUPAC9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccccc2)C4)cc1
InChIInChI=1S/C25H21NO3/c1-17-7-9-19(10-8-17)21-13-24(27)29-25-20(21)11-12-23-22(25)15-26(16-28-23)14-18-5-3-2-4-6-18/h2-13H,14-16H2,1H3
InChIKeyAYSMULBAGNUCAX-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.12
Rot. Bonds3

About 9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 20915639) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID20915639
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccccc2)C4)cc1
InChIInChI=1S/C25H21NO3/c1-17-7-9-19(10-8-17)21-13-24(27)29-25-20(21)11-12-23-22(25)15-26(16-28-23)14-18-5-3-2-4-6-18/h2-13H,14-16H2,1H3
InChIKeyAYSMULBAGNUCAX-UHFFFAOYSA-N
XLogP5.12
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.12
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

5H-(1)Benzopyrano(3,4-c)pyrid-5-one, 1,2,3,4-tetrahydro-3-benzyl-10-hydroxy-8-methyl-
CID 5493357
Dual AChE-MAO B-IN-2
CID 122180463
7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 155535905
3-{3-[(Benzylmethylamino)methyl]phenyl}-7-methoxychromen-2-one
CID 44427468
7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
CID 5289738
6-Ethyl-4-[[(2-fluorophenyl)methyl-methylamino]methyl]-7-hydroxychromen-2-one
CID 6215544
Mls002704088
CID 5360358
8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2H-chromen-2-one
CID 5391089
9-benzyl-4-(4-methoxyphenyl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one
CID 1773320
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 2998870
6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
CID 5417112
4-[(4-Benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one
CID 6228345

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 20915639) is 9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccccc2)C4)cc1.
What is the InChIKey of 9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is AYSMULBAGNUCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-17-7-9-19(10-8-17)21-13-24(27)29-25-20(21)11-12-23-22(25)15-26(16-28-23)14-18-5-3-2-4-6-18/h2-13H,14-16H2,1H3.
What are the key properties of 9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 383.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 20915639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).