5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid

C29H24FN3O5 — CID 56959865

IUPAC5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc([C@@H](O)c4ccccc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C29H24FN3O5/c30-20-11-13-21(14-12-20)33-26(8-4-5-9-27(34)35)31-24-16-19(10-15-22(24)29(33)37)23-17-25(38-32-23)28(36)18-6-2-1-3-7-18/h1-3,6-7,10-17,28,36H,4-5,8-9H2,(H,34,35)/t28-/m0/s1
InChIKeyXACZLBDTISKLOH-NDEPHWFRSA-N
MW513.53 g/mol
LogP5.06
Rot. Bonds9

About 5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid

5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 56959865) has the molecular formula C29H24FN3O5 and a molecular weight of 513.53 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID56959865
Molecular FormulaC29H24FN3O5
Molecular Weight513.53 g/mol
Exact Mass513.17
IUPAC Name5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc([C@@H](O)c4ccccc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C29H24FN3O5/c30-20-11-13-21(14-12-20)33-26(8-4-5-9-27(34)35)31-24-16-19(10-15-22(24)29(33)37)23-17-25(38-32-23)28(36)18-6-2-1-3-7-18/h1-3,6-7,10-17,28,36H,4-5,8-9H2,(H,34,35)/t28-/m0/s1
InChIKeyXACZLBDTISKLOH-NDEPHWFRSA-N
XLogP5.06
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (CID 56959865) is 5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(-c3cc([C@@H](O)c4ccccc4)on3)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is XACZLBDTISKLOH-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H24FN3O5/c30-20-11-13-21(14-12-20)33-26(8-4-5-9-27(34)35)31-24-16-19(10-15-22(24)29(33)37)23-17-25(38-32-23)28(36)18-6-2-1-3-7-18/h1-3,6-7,10-17,28,36H,4-5,8-9H2,(H,34,35)/t28-/m0/s1.
What are the key properties of 5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 513.53 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 56959865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).