(6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol

C31H33F4N7O5S — CID 177199096

IUPAC(6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol
SMILESCCS(=O)(=O)c1nc(N2CCOC[C@@](C)(O)C2)c2c(n1)c(F)c(-c1c(C(F)(F)F)c(C)cc3c1cnn3C1CCCCO1)n1nccc21
InChIInChI=1S/C31H33F4N7O5S/c1-4-48(44,45)29-38-26-23(28(39-29)40-10-12-46-16-30(3,43)15-40)19-8-9-36-42(19)27(25(26)32)22-18-14-37-41(21-7-5-6-11-47-21)20(18)13-17(2)24(22)31(33,34)35/h8-9,13-14,21,43H,4-7,10-12,15-16H2,1-3H3/t21?,30-/m0/s1
InChIKeyOMCFPFLRRYLNHB-LOGQOBJBSA-N
MW691.71 g/mol
LogP4.84
Rot. Bonds5

About (6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol

(6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 177199096) has the molecular formula C31H33F4N7O5S and a molecular weight of 691.71 g/mol. Its IUPAC name is (6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol
PubChem CID177199096
Molecular FormulaC31H33F4N7O5S
Molecular Weight691.71 g/mol
Exact Mass691.22
IUPAC Name(6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol
SMILESCCS(=O)(=O)c1nc(N2CCOC[C@@](C)(O)C2)c2c(n1)c(F)c(-c1c(C(F)(F)F)c(C)cc3c1cnn3C1CCCCO1)n1nccc21
InChIInChI=1S/C31H33F4N7O5S/c1-4-48(44,45)29-38-26-23(28(39-29)40-10-12-46-16-30(3,43)15-40)19-8-9-36-42(19)27(25(26)32)22-18-14-37-41(21-7-5-6-11-47-21)20(18)13-17(2)24(22)31(33,34)35/h8-9,13-14,21,43H,4-7,10-12,15-16H2,1-3H3/t21?,30-/m0/s1
InChIKeyOMCFPFLRRYLNHB-LOGQOBJBSA-N
XLogP4.84
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.71
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol with MolForge

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Related Compounds

(6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol
CID 171568130
(6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol
CID 171567921
tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate
CID 176754027
4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172634387
1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol
CID 177198900
4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol
CID 177199030
tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium
CID 175636855
tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172588187
4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 164534702
4-bromo-7-fluoro-6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazole
CID 172594891
N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-[1-(oxan-2-yl)indazol-4-yl]quinazolin-6-yl]phenyl]propane-1-sulfonamide
CID 159116129
6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4-[(2-methylpropan-2-yl)oxy]quinazoline
CID 168906543

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol?
The IUPAC name of (6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol (CID 177199096) is (6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol.
What is the SMILES notation for (6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol?
The canonical SMILES for (6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol is CCS(=O)(=O)c1nc(N2CCOC[C@@](C)(O)C2)c2c(n1)c(F)c(-c1c(C(F)(F)F)c(C)cc3c1cnn3C1CCCCO1)n1nccc21.
What is the InChIKey of (6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol?
The InChIKey is OMCFPFLRRYLNHB-LOGQOBJBSA-N. The full InChI is InChI=1S/C31H33F4N7O5S/c1-4-48(44,45)29-38-26-23(28(39-29)40-10-12-46-16-30(3,43)15-40)19-8-9-36-42(19)27(25(26)32)22-18-14-37-41(21-7-5-6-11-47-21)20(18)13-17(2)24(22)31(33,34)35/h8-9,13-14,21,43H,4-7,10-12,15-16H2,1-3H3/t21?,30-/m0/s1.
What are the key properties of (6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol?
(6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 691.71 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 177199096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).