(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

C31H28FN5O — CID 92874533

IUPAC(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
SMILESCc1ccc(C)c(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2cccc(F)c2)c1
InChIInChI=1S/C31H28FN5O/c1-20-14-15-21(2)27(17-20)33-31(38)36-19-26-22(3)34-37(25-11-5-4-6-12-25)30(26)35-16-8-13-28(35)29(36)23-9-7-10-24(32)18-23/h4-18,29H,19H2,1-3H3,(H,33,38)/t29-/m0/s1
InChIKeyGEFDUYHIPOWZRB-LJAQVGFWSA-N
MW505.60 g/mol
LogP6.86
Rot. Bonds3

About (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

(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 (PubChem CID 92874533) has the molecular formula C31H28FN5O and a molecular weight of 505.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92874533
Molecular FormulaC31H28FN5O
Molecular Weight505.60 g/mol
Exact Mass505.23
IUPAC Name(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
SMILESCc1ccc(C)c(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2cccc(F)c2)c1
InChIInChI=1S/C31H28FN5O/c1-20-14-15-21(2)27(17-20)33-31(38)36-19-26-22(3)34-37(25-11-5-4-6-12-25)30(26)35-16-8-13-28(35)29(36)23-9-7-10-24(32)18-23/h4-18,29H,19H2,1-3H3,(H,33,38)/t29-/m0/s1
InChIKeyGEFDUYHIPOWZRB-LJAQVGFWSA-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 (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 with MolForge

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Related Compounds

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
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
N-(2,5-dimethylphenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348410
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-ethoxyphenyl)-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 92874537
(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
(9S)-N-(2-methoxy-5-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 92874663
(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-(5-chloro-2-methylphenyl)-5-ethyl-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 98224803

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C)c(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2cccc(F)c2)c1.
What is the InChIKey of (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?
The InChIKey is GEFDUYHIPOWZRB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H28FN5O/c1-20-14-15-21(2)27(17-20)33-31(38)36-19-26-22(3)34-37(25-11-5-4-6-12-25)30(26)35-16-8-13-28(35)29(36)23-9-7-10-24(32)18-23/h4-18,29H,19H2,1-3H3,(H,33,38)/t29-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 92874533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).