(4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one

C22H22FN3O3 — CID 11383875

IUPAC(4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one
SMILESCC(=O)N1C[C@@]2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)OC1=O
InChIInChI=1S/C22H22FN3O3/c1-14(27)25-13-22(29-20(25)28)9-3-4-16-10-19-15(11-21(16,22)2)12-24-26(19)18-7-5-17(23)6-8-18/h5-8,10,12H,3-4,9,11,13H2,1-2H3/t21-,22+/m0/s1
InChIKeyQJKBKIIBIZHYSH-FCHUYYIVSA-N
MW395.43 g/mol
LogP3.88
Rot. Bonds1

About (4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one

(4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one (PubChem CID 11383875) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is (4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one.

Molecular Properties

Compound Name(4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one
PubChem CID11383875
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name(4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one
SMILESCC(=O)N1C[C@@]2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)OC1=O
InChIInChI=1S/C22H22FN3O3/c1-14(27)25-13-22(29-20(25)28)9-3-4-16-10-19-15(11-21(16,22)2)12-24-26(19)18-7-5-17(23)6-8-18/h5-8,10,12H,3-4,9,11,13H2,1-2H3/t21-,22+/m0/s1
InChIKeyQJKBKIIBIZHYSH-FCHUYYIVSA-N
XLogP3.88
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one?
The IUPAC name of (4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one (CID 11383875) is (4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one.
What is the SMILES notation for (4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one?
The canonical SMILES for (4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one is CC(=O)N1C[C@@]2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)OC1=O.
What is the InChIKey of (4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one?
The InChIKey is QJKBKIIBIZHYSH-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14(27)25-13-22(29-20(25)28)9-3-4-16-10-19-15(11-21(16,22)2)12-24-26(19)18-7-5-17(23)6-8-18/h5-8,10,12H,3-4,9,11,13H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one?
(4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one has a molecular weight of 395.43 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one is sourced from PubChem (CID 11383875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).