2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide

C22H16ClN5O — CID 123694813

About 2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide

2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide (PubChem CID 123694813) has the molecular formula C22H16ClN5O and a molecular weight of 401.86 g/mol. Its IUPAC name is 2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide
• PubChem CID: 123694813
• Molecular Formula: C22H16ClN5O
• Molecular Weight: 401.86 g/mol
• Exact Mass: 401.10
• IUPAC Name: 2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide
• SMILES: NC(=O)c1ccc(-c2ccc3[nH]n(Cc4ccc5ncccc5c4)c3n2)cc1Cl
• InChI: InChI=1S/C22H16ClN5O/c23-17-11-15(4-5-16(17)21(24)29)19-7-8-20-22(26-19)28(27-20)12-13-3-6-18-14(10-13)2-1-9-25-18/h1-11,27H,12H2,(H2,24,29)
• InChIKey: IURJBNPMQROMRU-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 89.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.86
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide?

The IUPAC name of 2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide (CID 123694813) is 2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide.

What is the SMILES notation for 2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide?

The canonical SMILES for 2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide is NC(=O)c1ccc(-c2ccc3[nH]n(Cc4ccc5ncccc5c4)c3n2)cc1Cl.

What is the InChIKey of 2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide?

The InChIKey is IURJBNPMQROMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O/c23-17-11-15(4-5-16(17)21(24)29)19-7-8-20-22(26-19)28(27-20)12-13-3-6-18-14(10-13)2-1-9-25-18/h1-11,27H,12H2,(H2,24,29).

What are the key properties of 2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide?

2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide has a molecular weight of 401.86 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide is sourced from PubChem (CID 123694813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).