7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid

C30H25ClFN3O3 — CID 138591827

IUPAC7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(N3CCC4(C=C(c5c(-c6c(F)cccc6Cl)noc5C5CC5)C4)CC3)cc2cn1
InChIInChI=1S/C30H25ClFN3O3/c31-22-2-1-3-23(32)26(22)27-25(28(38-34-27)17-4-5-17)20-14-30(15-20)8-10-35(11-9-30)21-7-6-18-13-24(29(36)37)33-16-19(18)12-21/h1-3,6-7,12-14,16-17H,4-5,8-11,15H2,(H,36,37)
InChIKeyFBPFLCYWDQZAGA-UHFFFAOYSA-N
MW530.00 g/mol
LogP7.33
Rot. Bonds5

About 7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid

7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid (PubChem CID 138591827) has the molecular formula C30H25ClFN3O3 and a molecular weight of 530.00 g/mol. Its IUPAC name is 7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid
PubChem CID138591827
Molecular FormulaC30H25ClFN3O3
Molecular Weight530.00 g/mol
Exact Mass529.16
IUPAC Name7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(N3CCC4(C=C(c5c(-c6c(F)cccc6Cl)noc5C5CC5)C4)CC3)cc2cn1
InChIInChI=1S/C30H25ClFN3O3/c31-22-2-1-3-23(32)26(22)27-25(28(38-34-27)17-4-5-17)20-14-30(15-20)8-10-35(11-9-30)21-7-6-18-13-24(29(36)37)33-16-19(18)12-21/h1-3,6-7,12-14,16-17H,4-5,8-11,15H2,(H,36,37)
InChIKeyFBPFLCYWDQZAGA-UHFFFAOYSA-N
XLogP7.33
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.00
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid?
The IUPAC name of 7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid (CID 138591827) is 7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccc(N3CCC4(C=C(c5c(-c6c(F)cccc6Cl)noc5C5CC5)C4)CC3)cc2cn1.
What is the InChIKey of 7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid?
The InChIKey is FBPFLCYWDQZAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN3O3/c31-22-2-1-3-23(32)26(22)27-25(28(38-34-27)17-4-5-17)20-14-30(15-20)8-10-35(11-9-30)21-7-6-18-13-24(29(36)37)33-16-19(18)12-21/h1-3,6-7,12-14,16-17H,4-5,8-11,15H2,(H,36,37).
What are the key properties of 7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid?
7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid has a molecular weight of 530.00 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 138591827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).