1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone

C26H21ClF3NO4S — CID 58950216

IUPAC1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C26H21ClF3NO4S/c27-17-4-8-19(9-5-17)36(33,34)26-12-1-13-31(23(32)14-16-2-6-18(28)7-3-16)22(26)15-35-25-21(30)11-10-20(29)24(25)26/h2-11,22H,1,12-15H2/t22-,26+/m0/s1
InChIKeyAXYFEZNFEMTOOC-BKMJKUGQSA-N
MW535.97 g/mol
LogP5.05
Rot. Bonds4

About 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone

1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 58950216) has the molecular formula C26H21ClF3NO4S and a molecular weight of 535.97 g/mol. Its IUPAC name is 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone
PubChem CID58950216
Molecular FormulaC26H21ClF3NO4S
Molecular Weight535.97 g/mol
Exact Mass535.08
IUPAC Name1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C26H21ClF3NO4S/c27-17-4-8-19(9-5-17)36(33,34)26-12-1-13-31(23(32)14-16-2-6-18(28)7-3-16)22(26)15-35-25-21(30)11-10-20(29)24(25)26/h2-11,22H,1,12-15H2/t22-,26+/m0/s1
InChIKeyAXYFEZNFEMTOOC-BKMJKUGQSA-N
XLogP5.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.97
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone (CID 58950216) is 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12.
What is the InChIKey of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is AXYFEZNFEMTOOC-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H21ClF3NO4S/c27-17-4-8-19(9-5-17)36(33,34)26-12-1-13-31(23(32)14-16-2-6-18(28)7-3-16)22(26)15-35-25-21(30)11-10-20(29)24(25)26/h2-11,22H,1,12-15H2/t22-,26+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone?
1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 535.97 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 58950216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).