3-[(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]propanal

C23H24FN3O3 — CID 11327310

IUPAC3-[(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]propanal
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@]21CN(CCC=O)C(=O)O1
InChIInChI=1S/C23H24FN3O3/c1-22-13-16-14-25-27(19-7-5-18(24)6-8-19)20(16)12-17(22)4-2-9-23(22)15-26(10-3-11-28)21(29)30-23/h5-8,11-12,14H,2-4,9-10,13,15H2,1H3/t22-,23+/m0/s1
InChIKeyCGMVMNQISZPDEY-XZOQPEGZSA-N
MW409.46 g/mol
LogP3.92
Rot. Bonds4

About 3-[(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]propanal

3-[(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]propanal (PubChem CID 11327310) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 3-[(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]propanal.

Molecular Properties

Compound Name3-[(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]propanal
PubChem CID11327310
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name3-[(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]propanal
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@]21CN(CCC=O)C(=O)O1
InChIInChI=1S/C23H24FN3O3/c1-22-13-16-14-25-27(19-7-5-18(24)6-8-19)20(16)12-17(22)4-2-9-23(22)15-26(10-3-11-28)21(29)30-23/h5-8,11-12,14H,2-4,9-10,13,15H2,1H3/t22-,23+/m0/s1
InChIKeyCGMVMNQISZPDEY-XZOQPEGZSA-N
XLogP3.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(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]propanal?
The IUPAC name of 3-[(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]propanal (CID 11327310) is 3-[(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]propanal.
What is the SMILES notation for 3-[(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]propanal?
The canonical SMILES for 3-[(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]propanal is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@]21CN(CCC=O)C(=O)O1.
What is the InChIKey of 3-[(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]propanal?
The InChIKey is CGMVMNQISZPDEY-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-22-13-16-14-25-27(19-7-5-18(24)6-8-19)20(16)12-17(22)4-2-9-23(22)15-26(10-3-11-28)21(29)30-23/h5-8,11-12,14H,2-4,9-10,13,15H2,1H3/t22-,23+/m0/s1.
What are the key properties of 3-[(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]propanal?
3-[(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]propanal has a molecular weight of 409.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]propanal is sourced from PubChem (CID 11327310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).