5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid

C29H25FN6O4 — CID 134476700

IUPAC5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(CN4NNc5ccccc54)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C29H25FN6O4/c30-19-10-12-20(13-11-19)36-27(7-3-4-8-28(37)38)31-25-15-18(9-14-22(25)29(36)39)24-16-21(40-33-24)17-35-26-6-2-1-5-23(26)32-34-35/h1-2,5-6,9-16,32,34H,3-4,7-8,17H2,(H,37,38)
InChIKeyJJFPHVWQZUUQCD-UHFFFAOYSA-N
MW540.56 g/mol
LogP4.83
Rot. Bonds9

About 5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid

5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 134476700) has the molecular formula C29H25FN6O4 and a molecular weight of 540.56 g/mol. Its IUPAC name is 5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID134476700
Molecular FormulaC29H25FN6O4
Molecular Weight540.56 g/mol
Exact Mass540.19
IUPAC Name5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(CN4NNc5ccccc54)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C29H25FN6O4/c30-19-10-12-20(13-11-19)36-27(7-3-4-8-28(37)38)31-25-15-18(9-14-22(25)29(36)39)24-16-21(40-33-24)17-35-26-6-2-1-5-23(26)32-34-35/h1-2,5-6,9-16,32,34H,3-4,7-8,17H2,(H,37,38)
InChIKeyJJFPHVWQZUUQCD-UHFFFAOYSA-N
XLogP4.83
TPSA125.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid (CID 134476700) is 5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(-c3cc(CN4NNc5ccccc54)on3)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is JJFPHVWQZUUQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O4/c30-19-10-12-20(13-11-19)36-27(7-3-4-8-28(37)38)31-25-15-18(9-14-22(25)29(36)39)24-16-21(40-33-24)17-35-26-6-2-1-5-23(26)32-34-35/h1-2,5-6,9-16,32,34H,3-4,7-8,17H2,(H,37,38).
What are the key properties of 5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 540.56 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 134476700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).