N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C22H26FN7O2 — CID 145434629

IUPACN-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCCCN1CCn2nc3c(c2C(=O)N1C)CN(C(=O)Nc1ccc(F)c(C#N)c1)C(C)C3
InChIInChI=1S/C22H26FN7O2/c1-4-7-28-8-9-30-20(21(31)27(28)3)17-13-29(14(2)10-19(17)26-30)22(32)25-16-5-6-18(23)15(11-16)12-24/h5-6,11,14H,4,7-10,13H2,1-3H3,(H,25,32)
InChIKeyXSRLNMAGTWYTJQ-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.59
Rot. Bonds3

About N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145434629) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145434629
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC NameN-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCCCN1CCn2nc3c(c2C(=O)N1C)CN(C(=O)Nc1ccc(F)c(C#N)c1)C(C)C3
InChIInChI=1S/C22H26FN7O2/c1-4-7-28-8-9-30-20(21(31)27(28)3)17-13-29(14(2)10-19(17)26-30)22(32)25-16-5-6-18(23)15(11-16)12-24/h5-6,11,14H,4,7-10,13H2,1-3H3,(H,25,32)
InChIKeyXSRLNMAGTWYTJQ-UHFFFAOYSA-N
XLogP2.59
TPSA97.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Related Compounds

(5R)-N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146625442
N-(3-cyano-4-fluorophenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 153499740
N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434669
(5R)-N-(3-cyano-4-fluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657502
N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
CID 145435003
(5R,11R)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155342953
(5R)-N-(3-cyano-4-fluorophenyl)-11-[(1R)-1-hydroxyprop-2-enyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670743
N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164809947
N-(3-cyano-4-fluorophenyl)-12-(2-hydroxypropyl)-13-methyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 154933239
(5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 161445317
(5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 162716779
(5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146625464

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145434629) is N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CCCN1CCn2nc3c(c2C(=O)N1C)CN(C(=O)Nc1ccc(F)c(C#N)c1)C(C)C3.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is XSRLNMAGTWYTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-4-7-28-8-9-30-20(21(31)27(28)3)17-13-29(14(2)10-19(17)26-30)22(32)25-16-5-6-18(23)15(11-16)12-24/h5-6,11,14H,4,7-10,13H2,1-3H3,(H,25,32).
What are the key properties of N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145434629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).