methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate

C22H22FN3O6 — CID 46519363

IUPACmethyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)c1
InChIInChI=1S/C22H22FN3O6/c1-30-18-10-14-16(11-19(18)31-2)24-12-26(21(14)28)8-4-5-20(27)25-17-9-13(22(29)32-3)6-7-15(17)23/h6-7,9-12H,4-5,8H2,1-3H3,(H,25,27)
InChIKeyPPWGUBVVSMVMJH-UHFFFAOYSA-N
MW443.43 g/mol
LogP2.76
Rot. Bonds8

About methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate

methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate (PubChem CID 46519363) has the molecular formula C22H22FN3O6 and a molecular weight of 443.43 g/mol. Its IUPAC name is methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate
PubChem CID46519363
Molecular FormulaC22H22FN3O6
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Namemethyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)c1
InChIInChI=1S/C22H22FN3O6/c1-30-18-10-14-16(11-19(18)31-2)24-12-26(21(14)28)8-4-5-20(27)25-17-9-13(22(29)32-3)6-7-15(17)23/h6-7,9-12H,4-5,8H2,1-3H3,(H,25,27)
InChIKeyPPWGUBVVSMVMJH-UHFFFAOYSA-N
XLogP2.76
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate
CID 55515079
methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate
CID 39377823
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[3-[(2-methoxyacetyl)amino]phenyl]butanamide
CID 55566505
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 51276831
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(1H-indazol-7-yl)butanamide
CID 55547797
4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzamide
CID 39377637
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N'-(2-phenylacetyl)butanehydrazide
CID 46520770
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55455875
N-(4-acetyl-1,3-thiazol-2-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55456466
N-[6-(diethylamino)-3-pyridinyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55784153
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55460415
N-cyclohexyl-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 46558346

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate (CID 46519363) is methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)c1.
What is the InChIKey of methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate?
The InChIKey is PPWGUBVVSMVMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O6/c1-30-18-10-14-16(11-19(18)31-2)24-12-26(21(14)28)8-4-5-20(27)25-17-9-13(22(29)32-3)6-7-15(17)23/h6-7,9-12H,4-5,8H2,1-3H3,(H,25,27).
What are the key properties of methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate?
methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate has a molecular weight of 443.43 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate is sourced from PubChem (CID 46519363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).