5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid

C28H24FN3O4 — CID 123147831

IUPAC5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(-c4ccccc4)on3)ccc2c(=O)n1C1C=CC(F)=CC1
InChIInChI=1S/C28H24FN3O4/c29-20-11-13-21(14-12-20)32-26(8-4-5-9-27(33)34)30-24-16-19(10-15-22(24)28(32)35)23-17-25(36-31-23)18-6-2-1-3-7-18/h1-3,6-7,10-13,15-17,21H,4-5,8-9,14H2,(H,33,34)
InChIKeyVTFNOVCSQDPACV-UHFFFAOYSA-N
MW485.52 g/mol
LogP5.87
Rot. Bonds8

About 5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid

5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid (PubChem CID 123147831) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is 5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid
PubChem CID123147831
Molecular FormulaC28H24FN3O4
Molecular Weight485.52 g/mol
Exact Mass485.18
IUPAC Name5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(-c4ccccc4)on3)ccc2c(=O)n1C1C=CC(F)=CC1
InChIInChI=1S/C28H24FN3O4/c29-20-11-13-21(14-12-20)32-26(8-4-5-9-27(33)34)30-24-16-19(10-15-22(24)28(32)35)23-17-25(36-31-23)18-6-2-1-3-7-18/h1-3,6-7,10-13,15-17,21H,4-5,8-9,14H2,(H,33,34)
InChIKeyVTFNOVCSQDPACV-UHFFFAOYSA-N
XLogP5.87
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-Fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid
CID 56959145
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
CID 2082651
5-[7-(5-Benzyl-1,2-oxazol-3-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 68349460
2-Phenyl-3-(4-(5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)phenyl)quinazolin-4(3h)-one
CID 129883277
2-Methyl-3-(4-(5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)phenyl)quinazolin-4(3h)-one
CID 129887656
3-(4-oxoquinazolin-3(4H)-yl)-N-((5-(p-tolyl)isoxazol-3-yl)methyl)propanamide
CID 45510988
3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-2-methyl-3H-quinazolin-4-one
CID 18467234
3-[2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid
CID 18995806
5-[3-(4-Fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56952020
5-[3-(4-Fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56959142
5-[3-(4-fluorophenyl)-7-[5-[(S)-hydroxy(phenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56959865
5-[7-[5-[(Benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 56960018

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid (CID 123147831) is 5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(-c3cc(-c4ccccc4)on3)ccc2c(=O)n1C1C=CC(F)=CC1.
What is the InChIKey of 5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid?
The InChIKey is VTFNOVCSQDPACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O4/c29-20-11-13-21(14-12-20)32-26(8-4-5-9-27(33)34)30-24-16-19(10-15-22(24)28(32)35)23-17-25(36-31-23)18-6-2-1-3-7-18/h1-3,6-7,10-13,15-17,21H,4-5,8-9,14H2,(H,33,34).
What are the key properties of 5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid?
5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid has a molecular weight of 485.52 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 123147831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).