1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one

C22H25FN2O2 — CID 54665306

IUPAC1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIInChI=1S/C22H25FN2O2/c1-3-21(27)25-10-9-17-20(13-26)24(2)19-8-7-15(12-18(19)22(17)25)14-5-4-6-16(23)11-14/h4-8,11-12,17,20,22,26H,3,9-10,13H2,1-2H3/t17-,20-,22-/m1/s1
InChIKeySFMKYQRQRSGMSM-NQSCKRDGSA-N
MW368.45 g/mol
LogP3.60
Rot. Bonds3

About 1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one

1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one (PubChem CID 54665306) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one
PubChem CID54665306
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIInChI=1S/C22H25FN2O2/c1-3-21(27)25-10-9-17-20(13-26)24(2)19-8-7-15(12-18(19)22(17)25)14-5-4-6-16(23)11-14/h4-8,11-12,17,20,22,26H,3,9-10,13H2,1-2H3/t17-,20-,22-/m1/s1
InChIKeySFMKYQRQRSGMSM-NQSCKRDGSA-N
XLogP3.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[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,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one?
The IUPAC name of 1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one (CID 54665306) is 1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(F)c4)cc3[C@@H]21.
What is the InChIKey of 1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one?
The InChIKey is SFMKYQRQRSGMSM-NQSCKRDGSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-3-21(27)25-10-9-17-20(13-26)24(2)19-8-7-15(12-18(19)22(17)25)14-5-4-6-16(23)11-14/h4-8,11-12,17,20,22,26H,3,9-10,13H2,1-2H3/t17-,20-,22-/m1/s1.
What are the key properties of 1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one?
1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one has a molecular weight of 368.45 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one is sourced from PubChem (CID 54665306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).