N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide

C26H20FN5O2 — CID 155594084

IUPACN-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIInChI=1S/C26H20FN5O2/c27-22-7-4-17(5-8-22)12-28-25(33)20-3-1-2-18(10-20)15-32-16-29-24-9-6-19(11-23(24)26(32)34)21-13-30-31-14-21/h1-11,13-14,16H,12,15H2,(H,28,33)(H,30,31)
InChIKeyWCMFMVGWKLJPNE-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.90
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide

N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide (PubChem CID 155594084) has the molecular formula C26H20FN5O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide
PubChem CID155594084
Molecular FormulaC26H20FN5O2
Molecular Weight453.48 g/mol
Exact Mass453.16
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIInChI=1S/C26H20FN5O2/c27-22-7-4-17(5-8-22)12-28-25(33)20-3-1-2-18(10-20)15-32-16-29-24-9-6-19(11-23(24)26(32)34)21-13-30-31-14-21/h1-11,13-14,16H,12,15H2,(H,28,33)(H,30,31)
InChIKeyWCMFMVGWKLJPNE-UHFFFAOYSA-N
XLogP3.90
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide (CID 155594084) is N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide is O=C(NCc1ccc(F)cc1)c1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide?
The InChIKey is WCMFMVGWKLJPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2/c27-22-7-4-17(5-8-22)12-28-25(33)20-3-1-2-18(10-20)15-32-16-29-24-9-6-19(11-23(24)26(32)34)21-13-30-31-14-21/h1-11,13-14,16H,12,15H2,(H,28,33)(H,30,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide?
N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide has a molecular weight of 453.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 155594084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).