(1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H21N5O2 — CID 172662574

IUPAC(1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1n[nH]nc1C(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccccc3)cc(=O)n1C2
InChIInChI=1S/C21H21N5O2/c1-13-20(23-24-22-13)21(28)25-10-14-7-17(12-25)18-8-16(9-19(27)26(18)11-14)15-5-3-2-4-6-15/h2-6,8-9,14,17H,7,10-12H2,1H3,(H,22,23,24)/t14-,17+/m0/s1
InChIKeyVJNQWCJDMFUMQN-WMLDXEAASA-N
MW375.43 g/mol
LogP2.20
Rot. Bonds2

About (1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172662574) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172662574
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name(1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1n[nH]nc1C(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccccc3)cc(=O)n1C2
InChIInChI=1S/C21H21N5O2/c1-13-20(23-24-22-13)21(28)25-10-14-7-17(12-25)18-8-16(9-19(27)26(18)11-14)15-5-3-2-4-6-15/h2-6,8-9,14,17H,7,10-12H2,1H3,(H,22,23,24)/t14-,17+/m0/s1
InChIKeyVJNQWCJDMFUMQN-WMLDXEAASA-N
XLogP2.20
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172662574) is (1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1n[nH]nc1C(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccccc3)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is VJNQWCJDMFUMQN-WMLDXEAASA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-20(23-24-22-13)21(28)25-10-14-7-17(12-25)18-8-16(9-19(27)26(18)11-14)15-5-3-2-4-6-15/h2-6,8-9,14,17H,7,10-12H2,1H3,(H,22,23,24)/t14-,17+/m0/s1.
What are the key properties of (1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 375.43 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172662574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).