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

C23H25FN2O2 — CID 54666302

IUPAC[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone
SMILESCN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CC2)[C@H]1CO
InChIInChI=1S/C23H25FN2O2/c1-25-20-8-7-16(15-3-2-4-17(24)11-15)12-19(20)22-18(21(25)13-27)9-10-26(22)23(28)14-5-6-14/h2-4,7-8,11-12,14,18,21-22,27H,5-6,9-10,13H2,1H3/t18-,21-,22-/m1/s1
InChIKeyOFEWPKJJDNBDTR-STZQEDGTSA-N
MW380.46 g/mol
LogP3.60
Rot. Bonds3

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

[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone (PubChem CID 54666302) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone
PubChem CID54666302
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone
SMILESCN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CC2)[C@H]1CO
InChIInChI=1S/C23H25FN2O2/c1-25-20-8-7-16(15-3-2-4-17(24)11-15)12-19(20)22-18(21(25)13-27)9-10-26(22)23(28)14-5-6-14/h2-4,7-8,11-12,14,18,21-22,27H,5-6,9-10,13H2,1H3/t18-,21-,22-/m1/s1
InChIKeyOFEWPKJJDNBDTR-STZQEDGTSA-N
XLogP3.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone (CID 54666302) is [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone is CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CC2)[C@H]1CO.
What is the InChIKey of [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone?
The InChIKey is OFEWPKJJDNBDTR-STZQEDGTSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-25-20-8-7-16(15-3-2-4-17(24)11-15)12-19(20)22-18(21(25)13-27)9-10-26(22)23(28)14-5-6-14/h2-4,7-8,11-12,14,18,21-22,27H,5-6,9-10,13H2,1H3/t18-,21-,22-/m1/s1.
What are the key properties of [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone?
[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone has a molecular weight of 380.46 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 [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 54666302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).