[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C23H24BN7O3 — CID 145205980

About [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205980) has the molecular formula C23H24BN7O3 and a molecular weight of 457.30 g/mol. Its IUPAC name is [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205980
• Molecular Formula: C23H24BN7O3
• Molecular Weight: 457.30 g/mol
• Exact Mass: 457.20
• IUPAC Name: [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: NC(=O)c1cccc2c1nnn2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCCC2
• InChI: InChI=1S/C23H24BN7O3/c25-21(32)17-9-5-11-19-20(17)29-30-31(19)23-27-18-10-3-1-2-8-16(18)22(28-23)26-13-14-6-4-7-15(12-14)24(33)34/h4-7,9,11-12,33-34H,1-3,8,10,13H2,(H2,25,32)(H,26,27,28)
• InChIKey: AXRJAEFWUGZVIW-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 152.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.30
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205980) is [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is NC(=O)c1cccc2c1nnn2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCCC2.

What is the InChIKey of [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The InChIKey is AXRJAEFWUGZVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BN7O3/c25-21(32)17-9-5-11-19-20(17)29-30-31(19)23-27-18-10-3-1-2-8-16(18)22(28-23)26-13-14-6-4-7-15(12-14)24(33)34/h4-7,9,11-12,33-34H,1-3,8,10,13H2,(H2,25,32)(H,26,27,28).

What are the key properties of [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 457.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).