1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one

C19H24BN3O3 — CID 155724202

About 1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one

1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one (PubChem CID 155724202) has the molecular formula C19H24BN3O3 and a molecular weight of 353.23 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one
• PubChem CID: 155724202
• Molecular Formula: C19H24BN3O3
• Molecular Weight: 353.23 g/mol
• Exact Mass: 353.19
• IUPAC Name: 1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CC[C@H](C)[C@H](C2=CB(O)Oc3cnc4[nH]ccc4c32)C1
• InChI: InChI=1S/C19H24BN3O3/c1-3-4-17(24)23-8-6-12(2)15(11-23)14-9-20(25)26-16-10-22-19-13(18(14)16)5-7-21-19/h5,7,9-10,12,15,25H,3-4,6,8,11H2,1-2H3,(H,21,22)/t12-,15+/m0/s1
• InChIKey: MZQYTWPEATYYKT-SWLSCSKDSA-N
• XLogP: 2.64
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.23
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one (CID 155724202) is 1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one.

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

The canonical SMILES for 1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one is CCCC(=O)N1CC[C@H](C)[C@H](C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.

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

The InChIKey is MZQYTWPEATYYKT-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H24BN3O3/c1-3-4-17(24)23-8-6-12(2)15(11-23)14-9-20(25)26-16-10-22-19-13(18(14)16)5-7-21-19/h5,7,9-10,12,15,25H,3-4,6,8,11H2,1-2H3,(H,21,22)/t12-,15+/m0/s1.

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

1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one has a molecular weight of 353.23 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 155724202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).