5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid

C32H31FN4O5 — CID 134476361

IUPAC5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESC=C1CC(C)C/C=C\CO/C(c2cc(-c3ccc4c(=O)n(-c5ccc(F)cc5)c(CCCCC(=O)O)nc4c3)no2)=N\1
InChIInChI=1S/C32H31FN4O5/c1-20-7-5-6-16-41-31(34-21(2)17-20)28-19-26(36-42-28)22-10-15-25-27(18-22)35-29(8-3-4-9-30(38)39)37(32(25)40)24-13-11-23(33)12-14-24/h5-6,10-15,18-20H,2-4,7-9,16-17H2,1H3,(H,38,39)/b6-5-,34-31-
InChIKeyBYMIKSATGFTESF-QIAKJQTLSA-N
MW570.62 g/mol
LogP6.24
Rot. Bonds8

About 5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid

5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 134476361) has the molecular formula C32H31FN4O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID134476361
Molecular FormulaC32H31FN4O5
Molecular Weight570.62 g/mol
Exact Mass570.23
IUPAC Name5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESC=C1CC(C)C/C=C\CO/C(c2cc(-c3ccc4c(=O)n(-c5ccc(F)cc5)c(CCCCC(=O)O)nc4c3)no2)=N\1
InChIInChI=1S/C32H31FN4O5/c1-20-7-5-6-16-41-31(34-21(2)17-20)28-19-26(36-42-28)22-10-15-25-27(18-22)35-29(8-3-4-9-30(38)39)37(32(25)40)24-13-11-23(33)12-14-24/h5-6,10-15,18-20H,2-4,7-9,16-17H2,1H3,(H,38,39)/b6-5-,34-31-
InChIKeyBYMIKSATGFTESF-QIAKJQTLSA-N
XLogP6.24
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (CID 134476361) is 5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is C=C1CC(C)C/C=C\CO/C(c2cc(-c3ccc4c(=O)n(-c5ccc(F)cc5)c(CCCCC(=O)O)nc4c3)no2)=N\1.
What is the InChIKey of 5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is BYMIKSATGFTESF-QIAKJQTLSA-N. The full InChI is InChI=1S/C32H31FN4O5/c1-20-7-5-6-16-41-31(34-21(2)17-20)28-19-26(36-42-28)22-10-15-25-27(18-22)35-29(8-3-4-9-30(38)39)37(32(25)40)24-13-11-23(33)12-14-24/h5-6,10-15,18-20H,2-4,7-9,16-17H2,1H3,(H,38,39)/b6-5-,34-31-.
What are the key properties of 5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 570.62 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 134476361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).