3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile

C21H19N3O4 — CID 75529204

About 3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile

3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile (PubChem CID 75529204) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile
• PubChem CID: 75529204
• Molecular Formula: C21H19N3O4
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.14
• IUPAC Name: 3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile
• SMILES: COc1ccc2c(c1)CN(C(=O)c1cccc(C#N)c1)CC[C@H]1COC(=O)N21
• InChI: InChI=1S/C21H19N3O4/c1-27-18-5-6-19-16(10-18)12-23(8-7-17-13-28-21(26)24(17)19)20(25)15-4-2-3-14(9-15)11-22/h2-6,9-10,17H,7-8,12-13H2,1H3/t17-/m0/s1
• InChIKey: KMBJFAXVHFIUGH-KRWDZBQOSA-N
• XLogP: 2.94
• TPSA: 82.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile?

The IUPAC name of 3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile (CID 75529204) is 3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile.

What is the SMILES notation for 3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile?

The canonical SMILES for 3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile is COc1ccc2c(c1)CN(C(=O)c1cccc(C#N)c1)CC[C@H]1COC(=O)N21.

What is the InChIKey of 3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile?

The InChIKey is KMBJFAXVHFIUGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-27-18-5-6-19-16(10-18)12-23(8-7-17-13-28-21(26)24(17)19)20(25)15-4-2-3-14(9-15)11-22/h2-6,9-10,17H,7-8,12-13H2,1H3/t17-/m0/s1.

What are the key properties of 3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile?

3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile has a molecular weight of 377.40 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile is sourced from PubChem (CID 75529204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).