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

C29H24F2N6O3 — CID 121249729

IUPAC8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1cc(-c2nc3nccc(-c4cc(F)cc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3[nH]2)cn1
InChIInChI=1S/C29H24F2N6O3/c1-36-13-17(12-33-36)27-34-26-19(4-5-32-28(26)35-27)20-10-18(30)11-23(21(20)14-38)37-6-7-40-24-9-16(15-2-3-15)8-22(31)25(24)29(37)39/h4-5,8-13,15,38H,2-3,6-7,14H2,1H3,(H,32,34,35)
InChIKeyHXKIEOMSXFKWBK-UHFFFAOYSA-N
MW542.55 g/mol
LogP4.71
Rot. Bonds5

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

8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 121249729) has the molecular formula C29H24F2N6O3 and a molecular weight of 542.55 g/mol. Its IUPAC name is 8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-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-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID121249729
Molecular FormulaC29H24F2N6O3
Molecular Weight542.55 g/mol
Exact Mass542.19
IUPAC Name8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1cc(-c2nc3nccc(-c4cc(F)cc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3[nH]2)cn1
InChIInChI=1S/C29H24F2N6O3/c1-36-13-17(12-33-36)27-34-26-19(4-5-32-28(26)35-27)20-10-18(30)11-23(21(20)14-38)37-6-7-40-24-9-16(15-2-3-15)8-22(31)25(24)29(37)39/h4-5,8-13,15,38H,2-3,6-7,14H2,1H3,(H,32,34,35)
InChIKeyHXKIEOMSXFKWBK-UHFFFAOYSA-N
XLogP4.71
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-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-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 121249729) is 8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-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-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-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-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cn1cc(-c2nc3nccc(-c4cc(F)cc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3[nH]2)cn1.
What is the InChIKey of 8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is HXKIEOMSXFKWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O3/c1-36-13-17(12-33-36)27-34-26-19(4-5-32-28(26)35-27)20-10-18(30)11-23(21(20)14-38)37-6-7-40-24-9-16(15-2-3-15)8-22(31)25(24)29(37)39/h4-5,8-13,15,38H,2-3,6-7,14H2,1H3,(H,32,34,35).
What are the key properties of 8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 542.55 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 121249729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).