2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile

C32H31ClF2N2O4 — CID 156856360

IUPAC2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile
SMILESC[C@H](O)COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2[C@@H]2c4ccccc4[C@@]2(CNC2CCC(C)(O)CC2)O3)c1F
InChIInChI=1S/C32H31ClF2N2O4/c1-17(38)15-40-23-8-7-18(14-36)25(30(23)35)27-26-24(13-22(34)29(27)33)41-32(21-6-4-3-5-20(21)28(26)32)16-37-19-9-11-31(2,39)12-10-19/h3-8,13,17,19,28,37-39H,9-12,15-16H2,1-2H3/t17-,19?,28-,31?,32+/m0/s1
InChIKeyMFENDTWEYBJPPA-DIRWVODRSA-N
MW581.06 g/mol
LogP5.93
Rot. Bonds7

About 2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile

2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile (PubChem CID 156856360) has the molecular formula C32H31ClF2N2O4 and a molecular weight of 581.06 g/mol. Its IUPAC name is 2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile
PubChem CID156856360
Molecular FormulaC32H31ClF2N2O4
Molecular Weight581.06 g/mol
Exact Mass580.19
IUPAC Name2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile
SMILESC[C@H](O)COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2[C@@H]2c4ccccc4[C@@]2(CNC2CCC(C)(O)CC2)O3)c1F
InChIInChI=1S/C32H31ClF2N2O4/c1-17(38)15-40-23-8-7-18(14-36)25(30(23)35)27-26-24(13-22(34)29(27)33)41-32(21-6-4-3-5-20(21)28(26)32)16-37-19-9-11-31(2,39)12-10-19/h3-8,13,17,19,28,37-39H,9-12,15-16H2,1-2H3/t17-,19?,28-,31?,32+/m0/s1
InChIKeyMFENDTWEYBJPPA-DIRWVODRSA-N
XLogP5.93
TPSA94.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.06
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile (CID 156856360) is 2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile is C[C@H](O)COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2[C@@H]2c4ccccc4[C@@]2(CNC2CCC(C)(O)CC2)O3)c1F.
What is the InChIKey of 2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile?
The InChIKey is MFENDTWEYBJPPA-DIRWVODRSA-N. The full InChI is InChI=1S/C32H31ClF2N2O4/c1-17(38)15-40-23-8-7-18(14-36)25(30(23)35)27-26-24(13-22(34)29(27)33)41-32(21-6-4-3-5-20(21)28(26)32)16-37-19-9-11-31(2,39)12-10-19/h3-8,13,17,19,28,37-39H,9-12,15-16H2,1-2H3/t17-,19?,28-,31?,32+/m0/s1.
What are the key properties of 2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile?
2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile has a molecular weight of 581.06 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 156856360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).