8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine

C33H25FN6O2 — CID 145036013

About 8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine

8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine (PubChem CID 145036013) has the molecular formula C33H25FN6O2 and a molecular weight of 556.60 g/mol. Its IUPAC name is 8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine.

Molecular Properties

• Compound Name: 8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine
• PubChem CID: 145036013
• Molecular Formula: C33H25FN6O2
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.20
• IUPAC Name: 8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine
• SMILES: COc1cc(F)cc(C2=CC=CNc3nc(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)[nH]c32)c1
• InChI: InChI=1S/C33H25FN6O2/c1-41-25-13-22(12-24(34)16-25)27-8-5-11-36-32-30(27)37-33(38-32)31-28-15-21(9-10-29(28)39-40-31)23-14-26(18-35-17-23)42-19-20-6-3-2-4-7-20/h2-18,36H,19H2,1H3,(H,37,38)(H,39,40)
• InChIKey: OFAAZXNLDJZLJF-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 100.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine?

The IUPAC name of 8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine (CID 145036013) is 8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine.

What is the SMILES notation for 8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine?

The canonical SMILES for 8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine is COc1cc(F)cc(C2=CC=CNc3nc(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)[nH]c32)c1.

What is the InChIKey of 8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine?

The InChIKey is OFAAZXNLDJZLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN6O2/c1-41-25-13-22(12-24(34)16-25)27-8-5-11-36-32-30(27)37-33(38-32)31-28-15-21(9-10-29(28)39-40-31)23-14-26(18-35-17-23)42-19-20-6-3-2-4-7-20/h2-18,36H,19H2,1H3,(H,37,38)(H,39,40).

What are the key properties of 8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine?

8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine has a molecular weight of 556.60 g/mol, XLogP of 7.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-fluoro-5-methoxyphenyl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepine is sourced from PubChem (CID 145036013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).