2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile

C27H21ClF3N3O3 — CID 123225301

IUPAC2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-c2cn3c4c(nc3cc2F)C(O)COC4c2cc(Cl)ccc2OC(F)F)cc1
InChIInChI=1S/C27H21ClF3N3O3/c1-27(2,13-32)15-5-3-14(4-6-15)18-11-34-22(10-19(18)29)33-23-20(35)12-36-25(24(23)34)17-9-16(28)7-8-21(17)37-26(30)31/h3-11,20,25-26,35H,12H2,1-2H3
InChIKeySZJPLHRCUIAUMJ-UHFFFAOYSA-N
MW527.93 g/mol
LogP6.35
Rot. Bonds5

About 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile

2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile (PubChem CID 123225301) has the molecular formula C27H21ClF3N3O3 and a molecular weight of 527.93 g/mol. Its IUPAC name is 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile
PubChem CID123225301
Molecular FormulaC27H21ClF3N3O3
Molecular Weight527.93 g/mol
Exact Mass527.12
IUPAC Name2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-c2cn3c4c(nc3cc2F)C(O)COC4c2cc(Cl)ccc2OC(F)F)cc1
InChIInChI=1S/C27H21ClF3N3O3/c1-27(2,13-32)15-5-3-14(4-6-15)18-11-34-22(10-19(18)29)33-23-20(35)12-36-25(24(23)34)17-9-16(28)7-8-21(17)37-26(30)31/h3-11,20,25-26,35H,12H2,1-2H3
InChIKeySZJPLHRCUIAUMJ-UHFFFAOYSA-N
XLogP6.35
TPSA79.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.93
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile (CID 123225301) is 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(-c2cn3c4c(nc3cc2F)C(O)COC4c2cc(Cl)ccc2OC(F)F)cc1.
What is the InChIKey of 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is SZJPLHRCUIAUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O3/c1-27(2,13-32)15-5-3-14(4-6-15)18-11-34-22(10-19(18)29)33-23-20(35)12-36-25(24(23)34)17-9-16(28)7-8-21(17)37-26(30)31/h3-11,20,25-26,35H,12H2,1-2H3.
What are the key properties of 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile?
2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 527.93 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 123225301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).