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

C30H27FN4O4 — CID 134476683

IUPAC5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESC=NCc1ccccc1C1CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIInChI=1S/C30H27FN4O4/c1-32-18-20-6-2-3-7-23(20)27-17-25(34-39-27)19-10-15-24-26(16-19)33-28(8-4-5-9-29(36)37)35(30(24)38)22-13-11-21(31)12-14-22/h2-3,6-7,10-16,27H,1,4-5,8-9,17-18H2,(H,36,37)
InChIKeyVJWGCXFVTNXKFQ-UHFFFAOYSA-N
MW526.57 g/mol
LogP5.39
Rot. Bonds10

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

5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 134476683) has the molecular formula C30H27FN4O4 and a molecular weight of 526.57 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID134476683
Molecular FormulaC30H27FN4O4
Molecular Weight526.57 g/mol
Exact Mass526.20
IUPAC Name5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESC=NCc1ccccc1C1CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIInChI=1S/C30H27FN4O4/c1-32-18-20-6-2-3-7-23(20)27-17-25(34-39-27)19-10-15-24-26(16-19)33-28(8-4-5-9-29(36)37)35(30(24)38)22-13-11-21(31)12-14-22/h2-3,6-7,10-16,27H,1,4-5,8-9,17-18H2,(H,36,37)
InChIKeyVJWGCXFVTNXKFQ-UHFFFAOYSA-N
XLogP5.39
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (CID 134476683) is 5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is C=NCc1ccccc1C1CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1.
What is the InChIKey of 5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is VJWGCXFVTNXKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4/c1-32-18-20-6-2-3-7-23(20)27-17-25(34-39-27)19-10-15-24-26(16-19)33-28(8-4-5-9-29(36)37)35(30(24)38)22-13-11-21(31)12-14-22/h2-3,6-7,10-16,27H,1,4-5,8-9,17-18H2,(H,36,37).
What are the key properties of 5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 526.57 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 134476683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).