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

C31H28FN5O — CID 92874660

IUPAC(9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1cccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C31H28FN5O/c1-20-9-7-10-23(17-20)29-28-13-8-16-35(28)30-26(22(3)34-37(30)25-11-5-4-6-12-25)19-36(29)31(38)33-24-15-14-21(2)27(32)18-24/h4-18,29H,19H2,1-3H3,(H,33,38)/t29-/m1/s1
InChIKeyPPUQNGHECMBXPB-GDLZYMKVSA-N
MW505.60 g/mol
LogP6.86
Rot. Bonds3

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

(9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92874660) has the molecular formula C31H28FN5O and a molecular weight of 505.60 g/mol. Its IUPAC name is (9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound Name(9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID92874660
Molecular FormulaC31H28FN5O
Molecular Weight505.60 g/mol
Exact Mass505.23
IUPAC Name(9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1cccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C31H28FN5O/c1-20-9-7-10-23(17-20)29-28-13-8-16-35(28)30-26(22(3)34-37(30)25-11-5-4-6-12-25)19-36(29)31(38)33-24-15-14-21(2)27(32)18-24/h4-18,29H,19H2,1-3H3,(H,33,38)/t29-/m1/s1
InChIKeyPPUQNGHECMBXPB-GDLZYMKVSA-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

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Related Compounds

N-(3,4-dimethylphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348574
(9S)-N-(3-chloro-4-fluorophenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98225000
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
(9S)-N-(3-chlorophenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874621
(9S)-9-(4-chlorophenyl)-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 92873887
5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348473
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
(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
(9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874243
(9S)-9-(3-ethoxyphenyl)-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 92874825
(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)-9-(4-chlorophenyl)-N-(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 92873907

Frequently Asked Questions

What is the IUPAC name of (9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-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 (9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92874660) is (9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-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 (9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-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 (9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1cccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccc(C)c(F)c2)c1.
What is the InChIKey of (9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is PPUQNGHECMBXPB-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H28FN5O/c1-20-9-7-10-23(17-20)29-28-13-8-16-35(28)30-26(22(3)34-37(30)25-11-5-4-6-12-25)19-36(29)31(38)33-24-15-14-21(2)27(32)18-24/h4-18,29H,19H2,1-3H3,(H,33,38)/t29-/m1/s1.
What are the key properties of (9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
(9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-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 (9R)-N-(3-fluoro-4-methylphenyl)-5-methyl-9-(3-methylphenyl)-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 92874660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).