methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate

C23H22FNO5 — CID 4913839

IUPACmethyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1ccc(F)cc1)C3
InChIInChI=1S/C23H22FNO5/c1-13-18-8-16-11-25(10-15-4-6-17(24)7-5-15)12-29-21(16)14(2)22(18)30-23(27)19(13)9-20(26)28-3/h4-8H,9-12H2,1-3H3
InChIKeyNRIOZQVVYSGOFM-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.62
Rot. Bonds4

About methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate

methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate (PubChem CID 4913839) has the molecular formula C23H22FNO5 and a molecular weight of 411.43 g/mol. Its IUPAC name is methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
PubChem CID4913839
Molecular FormulaC23H22FNO5
Molecular Weight411.43 g/mol
Exact Mass411.15
IUPAC Namemethyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1ccc(F)cc1)C3
InChIInChI=1S/C23H22FNO5/c1-13-18-8-16-11-25(10-15-4-6-17(24)7-5-15)12-29-21(16)14(2)22(18)30-23(27)19(13)9-20(26)28-3/h4-8H,9-12H2,1-3H3
InChIKeyNRIOZQVVYSGOFM-UHFFFAOYSA-N
XLogP3.62
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate (CID 4913839) is methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate is COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1ccc(F)cc1)C3.
What is the InChIKey of methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
The InChIKey is NRIOZQVVYSGOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5/c1-13-18-8-16-11-25(10-15-4-6-17(24)7-5-15)12-29-21(16)14(2)22(18)30-23(27)19(13)9-20(26)28-3/h4-8H,9-12H2,1-3H3.
What are the key properties of methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate has a molecular weight of 411.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-fluorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate is sourced from PubChem (CID 4913839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).