8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C31H34F2N6O2S — CID 156639443

IUPAC8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)CC2CCC(c3ccccn3)Nc3cccc(n3)S(=O)NC(=O)c3ccc(C4=CCC(F)(F)CC4)nc3N1C2
InChIInChI=1S/C31H34F2N6O2S/c1-30(2)18-20-9-11-25(24-6-3-4-17-34-24)35-26-7-5-8-27(37-26)42(41)38-29(40)22-10-12-23(36-28(22)39(30)19-20)21-13-15-31(32,33)16-14-21/h3-8,10,12-13,17,20,25H,9,11,14-16,18-19H2,1-2H3,(H,35,37)(H,38,40)
InChIKeyLOPNNQGAGXKSCZ-UHFFFAOYSA-N
MW592.72 g/mol
LogP6.08
Rot. Bonds2

About 8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 156639443) has the molecular formula C31H34F2N6O2S and a molecular weight of 592.72 g/mol. Its IUPAC name is 8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID156639443
Molecular FormulaC31H34F2N6O2S
Molecular Weight592.72 g/mol
Exact Mass592.24
IUPAC Name8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)CC2CCC(c3ccccn3)Nc3cccc(n3)S(=O)NC(=O)c3ccc(C4=CCC(F)(F)CC4)nc3N1C2
InChIInChI=1S/C31H34F2N6O2S/c1-30(2)18-20-9-11-25(24-6-3-4-17-34-24)35-26-7-5-8-27(37-26)42(41)38-29(40)22-10-12-23(36-28(22)39(30)19-20)21-13-15-31(32,33)16-14-21/h3-8,10,12-13,17,20,25H,9,11,14-16,18-19H2,1-2H3,(H,35,37)(H,38,40)
InChIKeyLOPNNQGAGXKSCZ-UHFFFAOYSA-N
XLogP6.08
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Related Compounds

(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 164519201
12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156639251
(14S)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 167697781
(14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 165372529
(14S)-8-tert-butyl-17-[5-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 165372453
(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;hydrochloride
CID 164519205
(14S)-17-(5-amino-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 164519084
(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167677997
(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 164519259
3-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-4-pyridinyl]propanenitrile
CID 164519093
(14S,17S)-17-[6-(azetidin-3-yl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 165372644
(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 164519220

Frequently Asked Questions

What is the IUPAC name of 8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of 8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 156639443) is 8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for 8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for 8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)CC2CCC(c3ccccn3)Nc3cccc(n3)S(=O)NC(=O)c3ccc(C4=CCC(F)(F)CC4)nc3N1C2.
What is the InChIKey of 8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is LOPNNQGAGXKSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2S/c1-30(2)18-20-9-11-25(24-6-3-4-17-34-24)35-26-7-5-8-27(37-26)42(41)38-29(40)22-10-12-23(36-28(22)39(30)19-20)21-13-15-31(32,33)16-14-21/h3-8,10,12-13,17,20,25H,9,11,14-16,18-19H2,1-2H3,(H,35,37)(H,38,40).
What are the key properties of 8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 592.72 g/mol, XLogP of 6.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2-oxo-17-pyridin-2-yl-2λ4-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 156639443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).