2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile

C27H22ClF2N5O4 — CID 168664441

IUPAC2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(C#N)c1)C(=O)N([C@H](C)c1ccc2c(c1)OC(F)(F)O2)CC3
InChIInChI=1S/C27H22ClF2N5O4/c1-14-9-21-19(13-34(14)25(36)17-3-5-20(28)18(10-17)12-31)24-26(37)33(7-8-35(24)32-21)15(2)16-4-6-22-23(11-16)39-27(29,30)38-22/h3-6,10-11,14-15H,7-9,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyQLULRCMYIMKRGS-HUUCEWRRSA-N
MW553.95 g/mol
LogP4.53
Rot. Bonds3

About 2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile

2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile (PubChem CID 168664441) has the molecular formula C27H22ClF2N5O4 and a molecular weight of 553.95 g/mol. Its IUPAC name is 2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile
PubChem CID168664441
Molecular FormulaC27H22ClF2N5O4
Molecular Weight553.95 g/mol
Exact Mass553.13
IUPAC Name2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(C#N)c1)C(=O)N([C@H](C)c1ccc2c(c1)OC(F)(F)O2)CC3
InChIInChI=1S/C27H22ClF2N5O4/c1-14-9-21-19(13-34(14)25(36)17-3-5-20(28)18(10-17)12-31)24-26(37)33(7-8-35(24)32-21)15(2)16-4-6-22-23(11-16)39-27(29,30)38-22/h3-6,10-11,14-15H,7-9,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyQLULRCMYIMKRGS-HUUCEWRRSA-N
XLogP4.53
TPSA100.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.95
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile?
The IUPAC name of 2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile (CID 168664441) is 2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile.
What is the SMILES notation for 2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile?
The canonical SMILES for 2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(C#N)c1)C(=O)N([C@H](C)c1ccc2c(c1)OC(F)(F)O2)CC3.
What is the InChIKey of 2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile?
The InChIKey is QLULRCMYIMKRGS-HUUCEWRRSA-N. The full InChI is InChI=1S/C27H22ClF2N5O4/c1-14-9-21-19(13-34(14)25(36)17-3-5-20(28)18(10-17)12-31)24-26(37)33(7-8-35(24)32-21)15(2)16-4-6-22-23(11-16)39-27(29,30)38-22/h3-6,10-11,14-15H,7-9,13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile?
2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile has a molecular weight of 553.95 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(11R)-4-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile is sourced from PubChem (CID 168664441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).