7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one

C41H26F4N6O3 — CID 123226912

IUPAC7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1Cc1c(F)cc(-c2ccnc(OCc3ccc4c(=O)n(Cc5c(F)cc(-c6cccnc6)cc5F)cnc4c3)c2)cc1F
InChIInChI=1S/C41H26F4N6O3/c42-33-13-27(14-34(43)31(33)19-50-22-48-37-6-2-1-5-29(37)40(50)52)25-9-11-47-39(17-25)54-21-24-7-8-30-38(12-24)49-23-51(41(30)53)20-32-35(44)15-28(16-36(32)45)26-4-3-10-46-18-26/h1-18,22-23H,19-21H2
InChIKeyBGPRRCFBVDIGFP-UHFFFAOYSA-N
MW726.69 g/mol
LogP7.46
Rot. Bonds9

About 7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one

7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one (PubChem CID 123226912) has the molecular formula C41H26F4N6O3 and a molecular weight of 726.69 g/mol. Its IUPAC name is 7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one
PubChem CID123226912
Molecular FormulaC41H26F4N6O3
Molecular Weight726.69 g/mol
Exact Mass726.20
IUPAC Name7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1Cc1c(F)cc(-c2ccnc(OCc3ccc4c(=O)n(Cc5c(F)cc(-c6cccnc6)cc5F)cnc4c3)c2)cc1F
InChIInChI=1S/C41H26F4N6O3/c42-33-13-27(14-34(43)31(33)19-50-22-48-37-6-2-1-5-29(37)40(50)52)25-9-11-47-39(17-25)54-21-24-7-8-30-38(12-24)49-23-51(41(30)53)20-32-35(44)15-28(16-36(32)45)26-4-3-10-46-18-26/h1-18,22-23H,19-21H2
InChIKeyBGPRRCFBVDIGFP-UHFFFAOYSA-N
XLogP7.46
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.69
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one (CID 123226912) is 7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one is O=c1c2ccccc2ncn1Cc1c(F)cc(-c2ccnc(OCc3ccc4c(=O)n(Cc5c(F)cc(-c6cccnc6)cc5F)cnc4c3)c2)cc1F.
What is the InChIKey of 7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one?
The InChIKey is BGPRRCFBVDIGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F4N6O3/c42-33-13-27(14-34(43)31(33)19-50-22-48-37-6-2-1-5-29(37)40(50)52)25-9-11-47-39(17-25)54-21-24-7-8-30-38(12-24)49-23-51(41(30)53)20-32-35(44)15-28(16-36(32)45)26-4-3-10-46-18-26/h1-18,22-23H,19-21H2.
What are the key properties of 7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one?
7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one has a molecular weight of 726.69 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[3,5-difluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 123226912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).