methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate

C15H10F2N2O4 — CID 71995592

IUPACmethyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1Cn1cnc2cc(F)c(F)cc2c1=O
InChIInChI=1S/C15H10F2N2O4/c1-22-15(21)13-8(2-3-23-13)6-19-7-18-12-5-11(17)10(16)4-9(12)14(19)20/h2-5,7H,6H2,1H3
InChIKeyXXAIGLUSIAWHIC-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.10
Rot. Bonds3

About methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate

methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate (PubChem CID 71995592) has the molecular formula C15H10F2N2O4 and a molecular weight of 320.25 g/mol. Its IUPAC name is methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate
PubChem CID71995592
Molecular FormulaC15H10F2N2O4
Molecular Weight320.25 g/mol
Exact Mass320.06
IUPAC Namemethyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1Cn1cnc2cc(F)c(F)cc2c1=O
InChIInChI=1S/C15H10F2N2O4/c1-22-15(21)13-8(2-3-23-13)6-19-7-18-12-5-11(17)10(16)4-9(12)14(19)20/h2-5,7H,6H2,1H3
InChIKeyXXAIGLUSIAWHIC-UHFFFAOYSA-N
XLogP2.10
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate (CID 71995592) is methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate is COC(=O)c1occc1Cn1cnc2cc(F)c(F)cc2c1=O.
What is the InChIKey of methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate?
The InChIKey is XXAIGLUSIAWHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O4/c1-22-15(21)13-8(2-3-23-13)6-19-7-18-12-5-11(17)10(16)4-9(12)14(19)20/h2-5,7H,6H2,1H3.
What are the key properties of methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate?
methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate has a molecular weight of 320.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 71995592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).