[(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol

C20H22FNO4S — CID 146120452

IUPAC[(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
SMILESCS(=O)(=O)c1ccc(CN2C[C@@H](CO)[C@@H]3COc4ccc(F)cc4[C@@H]32)cc1
InChIInChI=1S/C20H22FNO4S/c1-27(24,25)16-5-2-13(3-6-16)9-22-10-14(11-23)18-12-26-19-7-4-15(21)8-17(19)20(18)22/h2-8,14,18,20,23H,9-12H2,1H3/t14-,18-,20-/m0/s1
InChIKeyYZPHVZGQRBYFHE-DCPHZVHLSA-N
MW391.46 g/mol
LogP2.40
Rot. Bonds4

About [(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol

[(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol (PubChem CID 146120452) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is [(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
PubChem CID146120452
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name[(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
SMILESCS(=O)(=O)c1ccc(CN2C[C@@H](CO)[C@@H]3COc4ccc(F)cc4[C@@H]32)cc1
InChIInChI=1S/C20H22FNO4S/c1-27(24,25)16-5-2-13(3-6-16)9-22-10-14(11-23)18-12-26-19-7-4-15(21)8-17(19)20(18)22/h2-8,14,18,20,23H,9-12H2,1H3/t14-,18-,20-/m0/s1
InChIKeyYZPHVZGQRBYFHE-DCPHZVHLSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol?
The IUPAC name of [(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol (CID 146120452) is [(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol.
What is the SMILES notation for [(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol?
The canonical SMILES for [(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol is CS(=O)(=O)c1ccc(CN2C[C@@H](CO)[C@@H]3COc4ccc(F)cc4[C@@H]32)cc1.
What is the InChIKey of [(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol?
The InChIKey is YZPHVZGQRBYFHE-DCPHZVHLSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-27(24,25)16-5-2-13(3-6-16)9-22-10-14(11-23)18-12-26-19-7-4-15(21)8-17(19)20(18)22/h2-8,14,18,20,23H,9-12H2,1H3/t14-,18-,20-/m0/s1.
What are the key properties of [(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol?
[(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol has a molecular weight of 391.46 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol is sourced from PubChem (CID 146120452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).