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

C29H26FN5O3 — CID 145061543

IUPAC8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESC=C/C(=N\C)c1nc2nccc(-c3cccc(N4CCOc5cc(C6CC6)cc(F)c5C4=O)c3CO)c2[nH]1
InChIInChI=1S/C29H26FN5O3/c1-3-22(31-2)27-33-26-19(9-10-32-28(26)34-27)18-5-4-6-23(20(18)15-36)35-11-12-38-24-14-17(16-7-8-16)13-21(30)25(24)29(35)37/h3-6,9-10,13-14,16,36H,1,7-8,11-12,15H2,2H3,(H,32,33,34)/b31-22+
InChIKeyLESABPFZPNIPLF-DFKUXCBWSA-N
MW511.56 g/mol
LogP4.78
Rot. Bonds6

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

8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 145061543) has the molecular formula C29H26FN5O3 and a molecular weight of 511.56 g/mol. Its IUPAC name is 8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID145061543
Molecular FormulaC29H26FN5O3
Molecular Weight511.56 g/mol
Exact Mass511.20
IUPAC Name8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESC=C/C(=N\C)c1nc2nccc(-c3cccc(N4CCOc5cc(C6CC6)cc(F)c5C4=O)c3CO)c2[nH]1
InChIInChI=1S/C29H26FN5O3/c1-3-22(31-2)27-33-26-19(9-10-32-28(26)34-27)18-5-4-6-23(20(18)15-36)35-11-12-38-24-14-17(16-7-8-16)13-21(30)25(24)29(35)37/h3-6,9-10,13-14,16,36H,1,7-8,11-12,15H2,2H3,(H,32,33,34)/b31-22+
InChIKeyLESABPFZPNIPLF-DFKUXCBWSA-N
XLogP4.78
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (CID 145061543) is 8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is C=C/C(=N\C)c1nc2nccc(-c3cccc(N4CCOc5cc(C6CC6)cc(F)c5C4=O)c3CO)c2[nH]1.
What is the InChIKey of 8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is LESABPFZPNIPLF-DFKUXCBWSA-N. The full InChI is InChI=1S/C29H26FN5O3/c1-3-22(31-2)27-33-26-19(9-10-32-28(26)34-27)18-5-4-6-23(20(18)15-36)35-11-12-38-24-14-17(16-7-8-16)13-21(30)25(24)29(35)37/h3-6,9-10,13-14,16,36H,1,7-8,11-12,15H2,2H3,(H,32,33,34)/b31-22+.
What are the key properties of 8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 511.56 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 145061543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).