2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid

C22H22FN3O4 — CID 11361908

IUPAC2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@]21CN(CC(=O)O)C(=O)O1
InChIInChI=1S/C22H22FN3O4/c1-21-10-14-11-24-26(17-6-4-16(23)5-7-17)18(14)9-15(21)3-2-8-22(21)13-25(12-19(27)28)20(29)30-22/h4-7,9,11H,2-3,8,10,12-13H2,1H3,(H,27,28)/t21-,22+/m0/s1
InChIKeyXPAFQWWOSMVPRE-FCHUYYIVSA-N
MW411.43 g/mol
LogP3.42
Rot. Bonds3

About 2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid

2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid (PubChem CID 11361908) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid
PubChem CID11361908
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@]21CN(CC(=O)O)C(=O)O1
InChIInChI=1S/C22H22FN3O4/c1-21-10-14-11-24-26(17-6-4-16(23)5-7-17)18(14)9-15(21)3-2-8-22(21)13-25(12-19(27)28)20(29)30-22/h4-7,9,11H,2-3,8,10,12-13H2,1H3,(H,27,28)/t21-,22+/m0/s1
InChIKeyXPAFQWWOSMVPRE-FCHUYYIVSA-N
XLogP3.42
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid?
The IUPAC name of 2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid (CID 11361908) is 2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid.
What is the SMILES notation for 2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid?
The canonical SMILES for 2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@]21CN(CC(=O)O)C(=O)O1.
What is the InChIKey of 2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid?
The InChIKey is XPAFQWWOSMVPRE-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-21-10-14-11-24-26(17-6-4-16(23)5-7-17)18(14)9-15(21)3-2-8-22(21)13-25(12-19(27)28)20(29)30-22/h4-7,9,11H,2-3,8,10,12-13H2,1H3,(H,27,28)/t21-,22+/m0/s1.
What are the key properties of 2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid?
2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid has a molecular weight of 411.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid is sourced from PubChem (CID 11361908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).