3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide

C27H19FN4O2 — CID 44523912

IUPAC3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide
SMILESO=C(Nc1cc(F)cc(-c2cccnc2)c1)c1ccc2c(=O)n(Cc3ccccc3)cnc2c1
InChIInChI=1S/C27H19FN4O2/c28-22-11-21(20-7-4-10-29-15-20)12-23(14-22)31-26(33)19-8-9-24-25(13-19)30-17-32(27(24)34)16-18-5-2-1-3-6-18/h1-15,17H,16H2,(H,31,33)
InChIKeyHIOJGLAHTOZJLZ-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.90
Rot. Bonds5

About 3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide

3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 44523912) has the molecular formula C27H19FN4O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide
PubChem CID44523912
Molecular FormulaC27H19FN4O2
Molecular Weight450.47 g/mol
Exact Mass450.15
IUPAC Name3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide
SMILESO=C(Nc1cc(F)cc(-c2cccnc2)c1)c1ccc2c(=O)n(Cc3ccccc3)cnc2c1
InChIInChI=1S/C27H19FN4O2/c28-22-11-21(20-7-4-10-29-15-20)12-23(14-22)31-26(33)19-8-9-24-25(13-19)30-17-32(27(24)34)16-18-5-2-1-3-6-18/h1-15,17H,16H2,(H,31,33)
InChIKeyHIOJGLAHTOZJLZ-UHFFFAOYSA-N
XLogP4.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide (CID 44523912) is 3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide is O=C(Nc1cc(F)cc(-c2cccnc2)c1)c1ccc2c(=O)n(Cc3ccccc3)cnc2c1.
What is the InChIKey of 3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is HIOJGLAHTOZJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O2/c28-22-11-21(20-7-4-10-29-15-20)12-23(14-22)31-26(33)19-8-9-24-25(13-19)30-17-32(27(24)34)16-18-5-2-1-3-6-18/h1-15,17H,16H2,(H,31,33).
What are the key properties of 3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide?
3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(3-fluoro-5-pyridin-3-ylphenyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 44523912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).