4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile

C19H20BN3O3 — CID 158722129

About 4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile

4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile (PubChem CID 158722129) has the molecular formula C19H20BN3O3 and a molecular weight of 349.20 g/mol. Its IUPAC name is 4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile.

Molecular Properties

• Compound Name: 4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile
• PubChem CID: 158722129
• Molecular Formula: C19H20BN3O3
• Molecular Weight: 349.20 g/mol
• Exact Mass: 349.16
• IUPAC Name: 4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile
• SMILES: N#CCC(=O)CC1CCC(C2=CB(O)Oc3cnc4[nH]ccc4c32)CC1
• InChI: InChI=1S/C19H20BN3O3/c21-7-5-14(24)9-12-1-3-13(4-2-12)16-10-20(25)26-17-11-23-19-15(18(16)17)6-8-22-19/h6,8,10-13,25H,1-5,9H2,(H,22,23)
• InChIKey: HZEBIIVFNYPVCA-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 99.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.20
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile?

The IUPAC name of 4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile (CID 158722129) is 4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile.

What is the SMILES notation for 4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile?

The canonical SMILES for 4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile is N#CCC(=O)CC1CCC(C2=CB(O)Oc3cnc4[nH]ccc4c32)CC1.

What is the InChIKey of 4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile?

The InChIKey is HZEBIIVFNYPVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BN3O3/c21-7-5-14(24)9-12-1-3-13(4-2-12)16-10-20(25)26-17-11-23-19-15(18(16)17)6-8-22-19/h6,8,10-13,25H,1-5,9H2,(H,22,23).

What are the key properties of 4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile?

4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile has a molecular weight of 349.20 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile is sourced from PubChem (CID 158722129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).