8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C₃₇H₃₄FN₅O₃ — CID 121249760

About 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 121249760) has the molecular formula C₃₇H₃₄FN₅O₃ and a molecular weight of 615.71 g/mol. Its IUPAC name is 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 121249760
• Molecular Formula: C₃₇H₃₄FN₅O₃
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.26
• IUPAC Name: 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CN1CC=C(c2ccc(-c3nc4nccc(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C37H34FN5O3/c1-42-15-12-24(13-16-42)22-7-9-25(10-8-22)35-40-34-28(11-14-39-36(34)41-35)27-3-2-4-31(29(27)21-44)43-17-18-46-32-20-26(23-5-6-23)19-30(38)33(32)37(43)45/h2-4,7-12,14,19-20,23,44H,5-6,13,15-18,21H2,1H3,(H,39,40,41)
• InChIKey: QWWIAQQUTILQIK-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 121249760) is 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CC=C(c2ccc(-c3nc4nccc(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)c4[nH]3)cc2)CC1.

What is the InChIKey of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is QWWIAQQUTILQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN5O3/c1-42-15-12-24(13-16-42)22-7-9-25(10-8-22)35-40-34-28(11-14-39-36(34)41-35)27-3-2-4-31(29(27)21-44)43-17-18-46-32-20-26(23-5-6-23)19-30(38)33(32)37(43)45/h2-4,7-12,14,19-20,23,44H,5-6,13,15-18,21H2,1H3,(H,39,40,41).

What are the key properties of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 615.71 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 121249760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121249760 — identifiers, structure, computed properties (public domain)

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