[(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C25H25FN2O3S — CID 54666318

IUPAC[(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIInChI=1S/C25H25FN2O3S/c1-16-5-2-3-8-24(16)32(30,31)28-12-11-20-23(15-29)27-22-10-9-18(14-21(22)25(20)28)17-6-4-7-19(26)13-17/h2-10,13-14,20,23,25,27,29H,11-12,15H2,1H3/t20-,23+,25-/m1/s1
InChIKeyVYJJWHFCPQRTHF-JHMXWDHMSA-N
MW452.55 g/mol
LogP4.34
Rot. Bonds4

About [(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54666318) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is [(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54666318
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC Name[(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIInChI=1S/C25H25FN2O3S/c1-16-5-2-3-8-24(16)32(30,31)28-12-11-20-23(15-29)27-22-10-9-18(14-21(22)25(20)28)17-6-4-7-19(26)13-17/h2-10,13-14,20,23,25,27,29H,11-12,15H2,1H3/t20-,23+,25-/m1/s1
InChIKeyVYJJWHFCPQRTHF-JHMXWDHMSA-N
XLogP4.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54666318) is [(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21.
What is the InChIKey of [(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is VYJJWHFCPQRTHF-JHMXWDHMSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-16-5-2-3-8-24(16)32(30,31)28-12-11-20-23(15-29)27-22-10-9-18(14-21(22)25(20)28)17-6-4-7-19(26)13-17/h2-10,13-14,20,23,25,27,29H,11-12,15H2,1H3/t20-,23+,25-/m1/s1.
What are the key properties of [(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 452.55 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54666318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).