1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone

C23H23FN2O3 — CID 54664947

IUPAC1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccc(F)cc3)ccc1N[C@@H]2CO
InChIInChI=1S/C23H23FN2O3/c1-29-14-22(28)26-11-10-18-21(13-27)25-20-9-6-16(12-19(20)23(18)26)3-2-15-4-7-17(24)8-5-15/h4-9,12,18,21,23,25,27H,10-11,13-14H2,1H3/t18-,21+,23-/m0/s1
InChIKeyBXHWESSKUTYEBR-ZEYPLWLESA-N
MW394.45 g/mol
LogP2.55
Rot. Bonds3

About 1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone

1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone (PubChem CID 54664947) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone
PubChem CID54664947
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccc(F)cc3)ccc1N[C@@H]2CO
InChIInChI=1S/C23H23FN2O3/c1-29-14-22(28)26-11-10-18-21(13-27)25-20-9-6-16(12-19(20)23(18)26)3-2-15-4-7-17(24)8-5-15/h4-9,12,18,21,23,25,27H,10-11,13-14H2,1H3/t18-,21+,23-/m0/s1
InChIKeyBXHWESSKUTYEBR-ZEYPLWLESA-N
XLogP2.55
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

CID 54664906
CID 54664906
CID 54664927
CID 54664927
CID 54665121
CID 54665121
CID 54665306
CID 54665306
CID 54665589
CID 54665589
CID 54665627
CID 54665627
CID 54665629
CID 54665629
CID 54665642
CID 54665642
CID 54665816
CID 54665816
CID 54665900
CID 54665900
CID 54666302
CID 54666302
CID 60183551
CID 60183551

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone (CID 54664947) is 1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccc(F)cc3)ccc1N[C@@H]2CO.
What is the InChIKey of 1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone?
The InChIKey is BXHWESSKUTYEBR-ZEYPLWLESA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-29-14-22(28)26-11-10-18-21(13-27)25-20-9-6-16(12-19(20)23(18)26)3-2-15-4-7-17(24)8-5-15/h4-9,12,18,21,23,25,27H,10-11,13-14H2,1H3/t18-,21+,23-/m0/s1.
What are the key properties of 1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone?
1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone has a molecular weight of 394.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 54664947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).