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

C30H27FN4O6S — CID 56960018

IUPAC5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(CNS(=O)(=O)Cc4ccccc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C30H27FN4O6S/c31-22-11-13-23(14-12-22)35-28(8-4-5-9-29(36)37)33-27-16-21(10-15-25(27)30(35)38)26-17-24(41-34-26)18-32-42(39,40)19-20-6-2-1-3-7-20/h1-3,6-7,10-17,32H,4-5,8-9,18-19H2,(H,36,37)
InChIKeyHAIPPKYDKKEZNS-UHFFFAOYSA-N
MW590.63 g/mol
LogP4.60
Rot. Bonds12

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

5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 56960018) has the molecular formula C30H27FN4O6S and a molecular weight of 590.63 g/mol. Its IUPAC name is 5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID56960018
Molecular FormulaC30H27FN4O6S
Molecular Weight590.63 g/mol
Exact Mass590.16
IUPAC Name5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(CNS(=O)(=O)Cc4ccccc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C30H27FN4O6S/c31-22-11-13-23(14-12-22)35-28(8-4-5-9-29(36)37)33-27-16-21(10-15-25(27)30(35)38)26-17-24(41-34-26)18-32-42(39,40)19-20-6-2-1-3-7-20/h1-3,6-7,10-17,32H,4-5,8-9,18-19H2,(H,36,37)
InChIKeyHAIPPKYDKKEZNS-UHFFFAOYSA-N
XLogP4.60
TPSA144.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid (CID 56960018) is 5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(-c3cc(CNS(=O)(=O)Cc4ccccc4)on3)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is HAIPPKYDKKEZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O6S/c31-22-11-13-23(14-12-22)35-28(8-4-5-9-29(36)37)33-27-16-21(10-15-25(27)30(35)38)26-17-24(41-34-26)18-32-42(39,40)19-20-6-2-1-3-7-20/h1-3,6-7,10-17,32H,4-5,8-9,18-19H2,(H,36,37).
What are the key properties of 5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 590.63 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[5-[(benzylsulfonylamino)methyl]-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 56960018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).