7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

C25H23NO4 — CID 23605981

IUPAC7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c3c(cc12)CN(Cc1ccco1)CO3
InChIInChI=1S/C25H23NO4/c1-16-21-12-19-13-26(14-20-9-6-10-28-20)15-29-23(19)17(2)24(21)30-25(27)22(16)11-18-7-4-3-5-8-18/h3-10,12H,11,13-15H2,1-2H3
InChIKeyNJPHRCJMIIPGJB-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.95
Rot. Bonds4

About 7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (PubChem CID 23605981) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.

Molecular Properties

Compound Name7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
PubChem CID23605981
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c3c(cc12)CN(Cc1ccco1)CO3
InChIInChI=1S/C25H23NO4/c1-16-21-12-19-13-26(14-20-9-6-10-28-20)15-29-23(19)17(2)24(21)30-25(27)22(16)11-18-7-4-3-5-8-18/h3-10,12H,11,13-15H2,1-2H3
InChIKeyNJPHRCJMIIPGJB-UHFFFAOYSA-N
XLogP4.95
TPSA55.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The IUPAC name of 7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (CID 23605981) is 7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.
What is the SMILES notation for 7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The canonical SMILES for 7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c3c(cc12)CN(Cc1ccco1)CO3.
What is the InChIKey of 7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The InChIKey is NJPHRCJMIIPGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-16-21-12-19-13-26(14-20-9-6-10-28-20)15-29-23(19)17(2)24(21)30-25(27)22(16)11-18-7-4-3-5-8-18/h3-10,12H,11,13-15H2,1-2H3.
What are the key properties of 7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one has a molecular weight of 401.46 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is sourced from PubChem (CID 23605981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).