(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C19H21N3O2 — CID 765070

IUPAC(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCc1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
InChIInChI=1S/C19H21N3O2/c1-13-4-2-5-16(8-13)20-19(24)21-10-14-9-15(12-21)17-6-3-7-18(23)22(17)11-14/h2-8,14-15H,9-12H2,1H3,(H,20,24)/t14-,15+/m1/s1
InChIKeyQLEGWPDWXNOEIY-CABCVRRESA-N
MW323.40 g/mol
LogP2.81
Rot. Bonds1

About (1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 765070) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID765070
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCc1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
InChIInChI=1S/C19H21N3O2/c1-13-4-2-5-16(8-13)20-19(24)21-10-14-9-15(12-21)17-6-3-7-18(23)22(17)11-14/h2-8,14-15H,9-12H2,1H3,(H,20,24)/t14-,15+/m1/s1
InChIKeyQLEGWPDWXNOEIY-CABCVRRESA-N
XLogP2.81
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 765070) is (1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is Cc1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1.
What is the InChIKey of (1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is QLEGWPDWXNOEIY-CABCVRRESA-N. The full InChI is InChI=1S/C19H21N3O2/c1-13-4-2-5-16(8-13)20-19(24)21-10-14-9-15(12-21)17-6-3-7-18(23)22(17)11-14/h2-8,14-15H,9-12H2,1H3,(H,20,24)/t14-,15+/m1/s1.
What are the key properties of (1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 765070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).