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

C36H36FN7O3 — CID 121249899

IUPAC8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCN(Cc2ccc(-c3nc4nccc(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)c4[nH]3)nc2)CC1
InChIInChI=1S/C36H36FN7O3/c1-42-11-13-43(14-12-42)20-22-5-8-29(39-19-22)34-40-33-26(9-10-38-35(33)41-34)25-3-2-4-30(27(25)21-45)44-15-16-47-31-18-24(23-6-7-23)17-28(37)32(31)36(44)46/h2-5,8-10,17-19,23,45H,6-7,11-16,20-21H2,1H3,(H,38,40,41)
InChIKeyGRRUXOLHSZEKKE-UHFFFAOYSA-N
MW633.73 g/mol
LogP4.98
Rot. Bonds7

About 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-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-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 121249899) has the molecular formula C36H36FN7O3 and a molecular weight of 633.73 g/mol. Its IUPAC name is 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID121249899
Molecular FormulaC36H36FN7O3
Molecular Weight633.73 g/mol
Exact Mass633.29
IUPAC Name8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCN(Cc2ccc(-c3nc4nccc(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)c4[nH]3)nc2)CC1
InChIInChI=1S/C36H36FN7O3/c1-42-11-13-43(14-12-42)20-22-5-8-29(39-19-22)34-40-33-26(9-10-38-35(33)41-34)25-3-2-4-30(27(25)21-45)44-15-16-47-31-18-24(23-6-7-23)17-28(37)32(31)36(44)46/h2-5,8-10,17-19,23,45H,6-7,11-16,20-21H2,1H3,(H,38,40,41)
InChIKeyGRRUXOLHSZEKKE-UHFFFAOYSA-N
XLogP4.98
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.73
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-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-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 121249899) is 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-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-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-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-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCN(Cc2ccc(-c3nc4nccc(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)c4[nH]3)nc2)CC1.
What is the InChIKey of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is GRRUXOLHSZEKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O3/c1-42-11-13-43(14-12-42)20-22-5-8-29(39-19-22)34-40-33-26(9-10-38-35(33)41-34)25-3-2-4-30(27(25)21-45)44-15-16-47-31-18-24(23-6-7-23)17-28(37)32(31)36(44)46/h2-5,8-10,17-19,23,45H,6-7,11-16,20-21H2,1H3,(H,38,40,41).
What are the key properties of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-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-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 633.73 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 121249899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).