N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide

C30H22F2N6O2 — CID 123680569

About N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide

N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide (PubChem CID 123680569) has the molecular formula C30H22F2N6O2 and a molecular weight of 536.54 g/mol. Its IUPAC name is N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide
• PubChem CID: 123680569
• Molecular Formula: C30H22F2N6O2
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.18
• IUPAC Name: N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide
• SMILES: COc1cc(-c2nc3cc(C(=O)NCc4nc5c([nH]4)C=CCC=C5)ccc3nc2-c2ccc(F)cc2)c(F)cn1
• InChI: InChI=1S/C30H22F2N6O2/c1-40-27-14-20(21(32)15-33-27)29-28(17-7-10-19(31)11-8-17)37-24-12-9-18(13-25(24)38-29)30(39)34-16-26-35-22-5-3-2-4-6-23(22)36-26/h3-15H,2,16H2,1H3,(H,34,39)(H,35,36)
• InChIKey: BZOIGBJZWTYRLZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide?

The IUPAC name of N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide (CID 123680569) is N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide.

What is the SMILES notation for N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide?

The canonical SMILES for N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide is COc1cc(-c2nc3cc(C(=O)NCc4nc5c([nH]4)C=CCC=C5)ccc3nc2-c2ccc(F)cc2)c(F)cn1.

What is the InChIKey of N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide?

The InChIKey is BZOIGBJZWTYRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N6O2/c1-40-27-14-20(21(32)15-33-27)29-28(17-7-10-19(31)11-8-17)37-24-12-9-18(13-25(24)38-29)30(39)34-16-26-35-22-5-3-2-4-6-23(22)36-26/h3-15H,2,16H2,1H3,(H,34,39)(H,35,36).

What are the key properties of N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide?

N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide has a molecular weight of 536.54 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,6-dihydrocyclohepta[d]imidazol-2-ylmethyl)-3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 123680569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).