1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one

C21H23FN2O2 — CID 54665710

IUPAC1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21
InChIInChI=1S/C21H23FN2O2/c1-2-20(26)24-10-9-16-19(12-25)23-18-8-5-14(11-17(18)21(16)24)13-3-6-15(22)7-4-13/h3-8,11,16,19,21,23,25H,2,9-10,12H2,1H3/t16-,19-,21-/m0/s1
InChIKeyYQBGGQMUOBBMST-LRQRDZAKSA-N
MW354.43 g/mol
LogP3.58
Rot. Bonds3

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

1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one (PubChem CID 54665710) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one
PubChem CID54665710
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21
InChIInChI=1S/C21H23FN2O2/c1-2-20(26)24-10-9-16-19(12-25)23-18-8-5-14(11-17(18)21(16)24)13-3-6-15(22)7-4-13/h3-8,11,16,19,21,23,25H,2,9-10,12H2,1H3/t16-,19-,21-/m0/s1
InChIKeyYQBGGQMUOBBMST-LRQRDZAKSA-N
XLogP3.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one?
The IUPAC name of 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one (CID 54665710) is 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one is CCC(=O)N1CC[C@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21.
What is the InChIKey of 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one?
The InChIKey is YQBGGQMUOBBMST-LRQRDZAKSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-2-20(26)24-10-9-16-19(12-25)23-18-8-5-14(11-17(18)21(16)24)13-3-6-15(22)7-4-13/h3-8,11,16,19,21,23,25H,2,9-10,12H2,1H3/t16-,19-,21-/m0/s1.
What are the key properties of 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one?
1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one has a molecular weight of 354.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one is sourced from PubChem (CID 54665710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).