N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C31H28FN5O — CID 46348499

IUPACN-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2cccc(F)c2)c1
InChIInChI=1S/C31H28FN5O/c1-20-15-21(2)17-25(16-20)33-31(38)36-19-27-22(3)34-37(26-11-5-4-6-12-26)30(27)35-14-8-13-28(35)29(36)23-9-7-10-24(32)18-23/h4-18,29H,19H2,1-3H3,(H,33,38)
InChIKeyRDYLFTZAGGJGAR-UHFFFAOYSA-N
MW505.60 g/mol
LogP6.86
Rot. Bonds3

About N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348499) has the molecular formula C31H28FN5O and a molecular weight of 505.60 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID46348499
Molecular FormulaC31H28FN5O
Molecular Weight505.60 g/mol
Exact Mass505.23
IUPAC NameN-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2cccc(F)c2)c1
InChIInChI=1S/C31H28FN5O/c1-20-15-21(2)17-25(16-20)33-31(38)36-19-27-22(3)34-37(26-11-5-4-6-12-26)30(27)35-14-8-13-28(35)29(36)23-9-7-10-24(32)18-23/h4-18,29H,19H2,1-3H3,(H,33,38)
InChIKeyRDYLFTZAGGJGAR-UHFFFAOYSA-N
XLogP6.86
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide with MolForge

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Related Compounds

9-(3-fluorophenyl)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 50797818
(9R)-9-(3-fluorophenyl)-5-methyl-N-(3-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874552
9-(3-fluorophenyl)-N-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 50797805
methyl 3-[[9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]benzoate
CID 46348518
(9S)-N-(3-fluorophenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92873997
(9S)-N-(2,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874533
N-(2,4-difluorophenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348516
N-(2,5-difluorophenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348511
(9S)-N-(3,4-dimethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224847
(9R)-N-(3,4-dimethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224849
N-(3,5-dimethylphenyl)-9-(3-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348710
(9S)-N-(3,5-dimethylphenyl)-9-(3-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874819

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348499) is N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1cc(C)cc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2cccc(F)c2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is RDYLFTZAGGJGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O/c1-20-15-21(2)17-25(16-20)33-31(38)36-19-27-22(3)34-37(26-11-5-4-6-12-26)30(27)35-14-8-13-28(35)29(36)23-9-7-10-24(32)18-23/h4-18,29H,19H2,1-3H3,(H,33,38).
What are the key properties of N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).