3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol

C21H23F2NO4S — CID 58950496

IUPAC3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol
SMILESO=S(=O)(c1ccccc1)[C@@]12CCCN(CCCO)[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C21H23F2NO4S/c22-16-8-9-17(23)20-19(16)21(29(26,27)15-6-2-1-3-7-15)10-4-11-24(12-5-13-25)18(21)14-28-20/h1-3,6-9,18,25H,4-5,10-14H2/t18-,21+/m1/s1
InChIKeyFLHRCAYWKBKBQH-NQIIRXRSSA-N
MW423.48 g/mol
LogP2.87
Rot. Bonds5

About 3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol

3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol (PubChem CID 58950496) has the molecular formula C21H23F2NO4S and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol
PubChem CID58950496
Molecular FormulaC21H23F2NO4S
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Name3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol
SMILESO=S(=O)(c1ccccc1)[C@@]12CCCN(CCCO)[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C21H23F2NO4S/c22-16-8-9-17(23)20-19(16)21(29(26,27)15-6-2-1-3-7-15)10-4-11-24(12-5-13-25)18(21)14-28-20/h1-3,6-9,18,25H,4-5,10-14H2/t18-,21+/m1/s1
InChIKeyFLHRCAYWKBKBQH-NQIIRXRSSA-N
XLogP2.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol?
The IUPAC name of 3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol (CID 58950496) is 3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol.
What is the SMILES notation for 3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol?
The canonical SMILES for 3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol is O=S(=O)(c1ccccc1)[C@@]12CCCN(CCCO)[C@@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of 3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol?
The InChIKey is FLHRCAYWKBKBQH-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H23F2NO4S/c22-16-8-9-17(23)20-19(16)21(29(26,27)15-6-2-1-3-7-15)10-4-11-24(12-5-13-25)18(21)14-28-20/h1-3,6-9,18,25H,4-5,10-14H2/t18-,21+/m1/s1.
What are the key properties of 3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol?
3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol has a molecular weight of 423.48 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,10bR)-10b-(benzenesulfonyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-ol is sourced from PubChem (CID 58950496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).