(1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide

C23H20N4O3 — CID 11906735

IUPAC(1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H20N4O3/c1-14-9-11-16(12-10-14)26-22(29)18-17-8-5-13-24-27(17)20(19(18)23(26)30)21(28)25-15-6-3-2-4-7-15/h2-13,17-20H,1H3,(H,25,28)/t17-,18-,19-,20+/m1/s1
InChIKeyNNKMCTUKLFSSFD-WTGUMLROSA-N
MW400.44 g/mol
LogP2.35
Rot. Bonds3

About (1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide

(1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide (PubChem CID 11906735) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
PubChem CID11906735
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H20N4O3/c1-14-9-11-16(12-10-14)26-22(29)18-17-8-5-13-24-27(17)20(19(18)23(26)30)21(28)25-15-6-3-2-4-7-15/h2-13,17-20H,1H3,(H,25,28)/t17-,18-,19-,20+/m1/s1
InChIKeyNNKMCTUKLFSSFD-WTGUMLROSA-N
XLogP2.35
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
The IUPAC name of (1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide (CID 11906735) is (1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide.
What is the SMILES notation for (1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
The canonical SMILES for (1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
The InChIKey is NNKMCTUKLFSSFD-WTGUMLROSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-14-9-11-16(12-10-14)26-22(29)18-17-8-5-13-24-27(17)20(19(18)23(26)30)21(28)25-15-6-3-2-4-7-15/h2-13,17-20H,1H3,(H,25,28)/t17-,18-,19-,20+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
(1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(4-methylphenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide is sourced from PubChem (CID 11906735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).