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

C25H27FN2O2 — CID 54665254

IUPAC[(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CC[C@@H]2[C@H]1c1cc(C3=CCCCC3)ccc1N[C@@H]2CO
InChIInChI=1S/C25H27FN2O2/c26-19-9-6-17(7-10-19)25(30)28-13-12-20-23(15-29)27-22-11-8-18(14-21(22)24(20)28)16-4-2-1-3-5-16/h4,6-11,14,20,23-24,27,29H,1-3,5,12-13,15H2/t20-,23+,24-/m0/s1
InChIKeyMSZBCWXCLRULJJ-ZTCOLXNVSA-N
MW406.50 g/mol
LogP4.77
Rot. Bonds3

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

[(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 54665254) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is [(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
PubChem CID54665254
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name[(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CC[C@@H]2[C@H]1c1cc(C3=CCCCC3)ccc1N[C@@H]2CO
InChIInChI=1S/C25H27FN2O2/c26-19-9-6-17(7-10-19)25(30)28-13-12-20-23(15-29)27-22-11-8-18(14-21(22)24(20)28)16-4-2-1-3-5-16/h4,6-11,14,20,23-24,27,29H,1-3,5,12-13,15H2/t20-,23+,24-/m0/s1
InChIKeyMSZBCWXCLRULJJ-ZTCOLXNVSA-N
XLogP4.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone (CID 54665254) is [(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CC[C@@H]2[C@H]1c1cc(C3=CCCCC3)ccc1N[C@@H]2CO.
What is the InChIKey of [(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is MSZBCWXCLRULJJ-ZTCOLXNVSA-N. The full InChI is InChI=1S/C25H27FN2O2/c26-19-9-6-17(7-10-19)25(30)28-13-12-20-23(15-29)27-22-11-8-18(14-21(22)24(20)28)16-4-2-1-3-5-16/h4,6-11,14,20,23-24,27,29H,1-3,5,12-13,15H2/t20-,23+,24-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone?
[(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 406.50 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 54665254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).