methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate

C30H28FN3O3 — CID 59314675

IUPACmethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)c(F)c1
InChIInChI=1S/C30H28FN3O3/c1-20-32-27-15-16-33(18-24-14-13-23(17-26(24)31)30(36)37-2)19-25(27)29(35)34(20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,28H,15-16,18-19H2,1-2H3
InChIKeyZBOPQWIKLCSTHD-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.67
Rot. Bonds6

About methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate

methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate (PubChem CID 59314675) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate
PubChem CID59314675
Molecular FormulaC30H28FN3O3
Molecular Weight497.57 g/mol
Exact Mass497.21
IUPAC Namemethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)c(F)c1
InChIInChI=1S/C30H28FN3O3/c1-20-32-27-15-16-33(18-24-14-13-23(17-26(24)31)30(36)37-2)19-25(27)29(35)34(20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,28H,15-16,18-19H2,1-2H3
InChIKeyZBOPQWIKLCSTHD-UHFFFAOYSA-N
XLogP4.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate (CID 59314675) is methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)c(F)c1.
What is the InChIKey of methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate?
The InChIKey is ZBOPQWIKLCSTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-20-32-27-15-16-33(18-24-14-13-23(17-26(24)31)30(36)37-2)19-25(27)29(35)34(20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,28H,15-16,18-19H2,1-2H3.
What are the key properties of methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate?
methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate has a molecular weight of 497.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate is sourced from PubChem (CID 59314675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).