(10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one

C33H35ClF2N2O5 — CID 166767881

IUPAC(10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one
SMILESCC(C)(O)COc1ccc2c(c1F)-c1c(Cl)c(F)cc3c1[C@H](NC2=O)[C@@](CNC1CCC(C)(O)CC1)(c1ccccc1)O3
InChIInChI=1S/C33H35ClF2N2O5/c1-31(2,40)17-42-22-10-9-20-24(28(22)36)26-25-23(15-21(35)27(26)34)43-33(29(25)38-30(20)39,18-7-5-4-6-8-18)16-37-19-11-13-32(3,41)14-12-19/h4-10,15,19,29,37,40-41H,11-14,16-17H2,1-3H3,(H,38,39)/t19?,29-,32?,33+/m0/s1
InChIKeyTVVZCGIJSQOFET-ZXSZBMSCSA-N
MW613.10 g/mol
LogP5.79
Rot. Bonds7

About (10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one

(10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one (PubChem CID 166767881) has the molecular formula C33H35ClF2N2O5 and a molecular weight of 613.10 g/mol. Its IUPAC name is (10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one.

Molecular Properties

Compound Name(10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one
PubChem CID166767881
Molecular FormulaC33H35ClF2N2O5
Molecular Weight613.10 g/mol
Exact Mass612.22
IUPAC Name(10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one
SMILESCC(C)(O)COc1ccc2c(c1F)-c1c(Cl)c(F)cc3c1[C@H](NC2=O)[C@@](CNC1CCC(C)(O)CC1)(c1ccccc1)O3
InChIInChI=1S/C33H35ClF2N2O5/c1-31(2,40)17-42-22-10-9-20-24(28(22)36)26-25-23(15-21(35)27(26)34)43-33(29(25)38-30(20)39,18-7-5-4-6-8-18)16-37-19-11-13-32(3,41)14-12-19/h4-10,15,19,29,37,40-41H,11-14,16-17H2,1-3H3,(H,38,39)/t19?,29-,32?,33+/m0/s1
InChIKeyTVVZCGIJSQOFET-ZXSZBMSCSA-N
XLogP5.79
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.10
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one?
The IUPAC name of (10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one (CID 166767881) is (10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one.
What is the SMILES notation for (10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one?
The canonical SMILES for (10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one is CC(C)(O)COc1ccc2c(c1F)-c1c(Cl)c(F)cc3c1[C@H](NC2=O)[C@@](CNC1CCC(C)(O)CC1)(c1ccccc1)O3.
What is the InChIKey of (10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one?
The InChIKey is TVVZCGIJSQOFET-ZXSZBMSCSA-N. The full InChI is InChI=1S/C33H35ClF2N2O5/c1-31(2,40)17-42-22-10-9-20-24(28(22)36)26-25-23(15-21(35)27(26)34)43-33(29(25)38-30(20)39,18-7-5-4-6-8-18)16-37-19-11-13-32(3,41)14-12-19/h4-10,15,19,29,37,40-41H,11-14,16-17H2,1-3H3,(H,38,39)/t19?,29-,32?,33+/m0/s1.
What are the key properties of (10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one?
(10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one has a molecular weight of 613.10 g/mol, XLogP of 5.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one is sourced from PubChem (CID 166767881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).