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

C24H26ClF2NO4S — CID 58950123

IUPAC1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C24H26ClF2NO4S/c1-2-3-4-6-21(29)28-14-5-13-24(33(30,31)17-9-7-16(25)8-10-17)20(28)15-32-23-19(27)12-11-18(26)22(23)24/h7-12,20H,2-6,13-15H2,1H3/t20-,24+/m0/s1
InChIKeyCQTQWONJBHBGOG-GBXCKJPGSA-N
MW497.99 g/mol
LogP5.25
Rot. Bonds6

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

1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]hexan-1-one (PubChem CID 58950123) has the molecular formula C24H26ClF2NO4S and a molecular weight of 497.99 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]hexan-1-one.

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]hexan-1-one
PubChem CID58950123
Molecular FormulaC24H26ClF2NO4S
Molecular Weight497.99 g/mol
Exact Mass497.12
IUPAC Name1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C24H26ClF2NO4S/c1-2-3-4-6-21(29)28-14-5-13-24(33(30,31)17-9-7-16(25)8-10-17)20(28)15-32-23-19(27)12-11-18(26)22(23)24/h7-12,20H,2-6,13-15H2,1H3/t20-,24+/m0/s1
InChIKeyCQTQWONJBHBGOG-GBXCKJPGSA-N
XLogP5.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]hexan-1-one?
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]hexan-1-one (CID 58950123) is 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]hexan-1-one.
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]hexan-1-one?
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]hexan-1-one is CCCCCC(=O)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]hexan-1-one?
The InChIKey is CQTQWONJBHBGOG-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H26ClF2NO4S/c1-2-3-4-6-21(29)28-14-5-13-24(33(30,31)17-9-7-16(25)8-10-17)20(28)15-32-23-19(27)12-11-18(26)22(23)24/h7-12,20H,2-6,13-15H2,1H3/t20-,24+/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]hexan-1-one?
1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]hexan-1-one has a molecular weight of 497.99 g/mol, XLogP of 5.25, 6 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]hexan-1-one is sourced from PubChem (CID 58950123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).