ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C22H25FN2O3 — CID 155919294

IUPACethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CN(Cc3cc(=O)c4cccc(F)c4[nH]3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C22H25FN2O3/c1-3-28-22(27)20-13(2)7-8-14-10-25(12-17(14)20)11-15-9-19(26)16-5-4-6-18(23)21(16)24-15/h4-9,13-14,17,20H,3,10-12H2,1-2H3,(H,24,26)/t13-,14-,17+,20+/m0/s1
InChIKeyFOXDROILLPBBBU-WBFDFMGXSA-N
MW384.45 g/mol
LogP3.10
Rot. Bonds4

About ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 155919294) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID155919294
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Nameethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CN(Cc3cc(=O)c4cccc(F)c4[nH]3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C22H25FN2O3/c1-3-28-22(27)20-13(2)7-8-14-10-25(12-17(14)20)11-15-9-19(26)16-5-4-6-18(23)21(16)24-15/h4-9,13-14,17,20H,3,10-12H2,1-2H3,(H,24,26)/t13-,14-,17+,20+/m0/s1
InChIKeyFOXDROILLPBBBU-WBFDFMGXSA-N
XLogP3.10
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 155919294) is ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@H]1[C@@H]2CN(Cc3cc(=O)c4cccc(F)c4[nH]3)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is FOXDROILLPBBBU-WBFDFMGXSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-3-28-22(27)20-13(2)7-8-14-10-25(12-17(14)20)11-15-9-19(26)16-5-4-6-18(23)21(16)24-15/h4-9,13-14,17,20H,3,10-12H2,1-2H3,(H,24,26)/t13-,14-,17+,20+/m0/s1.
What are the key properties of ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 155919294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).