(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole

C26H27FN2O4S — CID 146120662

IUPAC(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCc1cccc(OC[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1
InChIInChI=1S/C26H27FN2O4S/c1-17-4-3-5-25(28-17)33-15-19-14-29(13-18-6-9-21(10-7-18)34(2,30)31)26-22-12-20(27)8-11-24(22)32-16-23(19)26/h3-12,19,23,26H,13-16H2,1-2H3/t19-,23-,26-/m0/s1
InChIKeyCFIOTKWOBFFIJP-CZZAQMAHSA-N
MW482.58 g/mol
LogP4.19
Rot. Bonds6

About (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole

(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (PubChem CID 146120662) has the molecular formula C26H27FN2O4S and a molecular weight of 482.58 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
PubChem CID146120662
Molecular FormulaC26H27FN2O4S
Molecular Weight482.58 g/mol
Exact Mass482.17
IUPAC Name(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCc1cccc(OC[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1
InChIInChI=1S/C26H27FN2O4S/c1-17-4-3-5-25(28-17)33-15-19-14-29(13-18-6-9-21(10-7-18)34(2,30)31)26-22-12-20(27)8-11-24(22)32-16-23(19)26/h3-12,19,23,26H,13-16H2,1-2H3/t19-,23-,26-/m0/s1
InChIKeyCFIOTKWOBFFIJP-CZZAQMAHSA-N
XLogP4.19
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The IUPAC name of (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (CID 146120662) is (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.
What is the SMILES notation for (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The canonical SMILES for (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is Cc1cccc(OC[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1.
What is the InChIKey of (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The InChIKey is CFIOTKWOBFFIJP-CZZAQMAHSA-N. The full InChI is InChI=1S/C26H27FN2O4S/c1-17-4-3-5-25(28-17)33-15-19-14-29(13-18-6-9-21(10-7-18)34(2,30)31)26-22-12-20(27)8-11-24(22)32-16-23(19)26/h3-12,19,23,26H,13-16H2,1-2H3/t19-,23-,26-/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole has a molecular weight of 482.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is sourced from PubChem (CID 146120662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).