7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one

C41H28F2N6O3 — CID 123380578

IUPAC7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1Cc1ccc(-c2ccnc(OCc3ccc4c(=O)n(Cc5ccc(-c6cccnc6)cc5F)cnc4c3)c2)cc1F
InChIInChI=1S/C41H28F2N6O3/c42-35-17-27(8-10-31(35)21-48-24-46-37-6-2-1-5-33(37)40(48)50)29-13-15-45-39(19-29)52-23-26-7-12-34-38(16-26)47-25-49(41(34)51)22-32-11-9-28(18-36(32)43)30-4-3-14-44-20-30/h1-20,24-25H,21-23H2
InChIKeyJZXURTDTTCDODD-UHFFFAOYSA-N
MW690.71 g/mol
LogP7.18
Rot. Bonds9

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

7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one (PubChem CID 123380578) has the molecular formula C41H28F2N6O3 and a molecular weight of 690.71 g/mol. Its IUPAC name is 7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one
PubChem CID123380578
Molecular FormulaC41H28F2N6O3
Molecular Weight690.71 g/mol
Exact Mass690.22
IUPAC Name7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1Cc1ccc(-c2ccnc(OCc3ccc4c(=O)n(Cc5ccc(-c6cccnc6)cc5F)cnc4c3)c2)cc1F
InChIInChI=1S/C41H28F2N6O3/c42-35-17-27(8-10-31(35)21-48-24-46-37-6-2-1-5-33(37)40(48)50)29-13-15-45-39(19-29)52-23-26-7-12-34-38(16-26)47-25-49(41(34)51)22-32-11-9-28(18-36(32)43)30-4-3-14-44-20-30/h1-20,24-25H,21-23H2
InChIKeyJZXURTDTTCDODD-UHFFFAOYSA-N
XLogP7.18
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.71
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one (CID 123380578) is 7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one is O=c1c2ccccc2ncn1Cc1ccc(-c2ccnc(OCc3ccc4c(=O)n(Cc5ccc(-c6cccnc6)cc5F)cnc4c3)c2)cc1F.
What is the InChIKey of 7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one?
The InChIKey is JZXURTDTTCDODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28F2N6O3/c42-35-17-27(8-10-31(35)21-48-24-46-37-6-2-1-5-33(37)40(48)50)29-13-15-45-39(19-29)52-23-26-7-12-34-38(16-26)47-25-49(41(34)51)22-32-11-9-28(18-36(32)43)30-4-3-14-44-20-30/h1-20,24-25H,21-23H2.
What are the key properties of 7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one?
7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one has a molecular weight of 690.71 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[3-fluoro-4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 123380578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).