3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C30H30FN3O3 — CID 59314805

IUPAC3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)cc1OC
InChIInChI=1S/C30H30FN3O3/c1-20-32-26-14-15-33(18-23-16-27(36-2)28(37-3)17-25(23)31)19-24(26)30(35)34(20)29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16-17,29H,14-15,18-19H2,1-3H3
InChIKeyKSBOWHIJBJDYDX-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.90
Rot. Bonds7

About 3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 59314805) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID59314805
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)cc1OC
InChIInChI=1S/C30H30FN3O3/c1-20-32-26-14-15-33(18-23-16-27(36-2)28(37-3)17-25(23)31)19-24(26)30(35)34(20)29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16-17,29H,14-15,18-19H2,1-3H3
InChIKeyKSBOWHIJBJDYDX-UHFFFAOYSA-N
XLogP4.90
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 59314805) is 3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COc1cc(F)c(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)cc1OC.
What is the InChIKey of 3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KSBOWHIJBJDYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-20-32-26-14-15-33(18-23-16-27(36-2)28(37-3)17-25(23)31)19-24(26)30(35)34(20)29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16-17,29H,14-15,18-19H2,1-3H3.
What are the key properties of 3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 499.59 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 59314805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).