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

C35H34FN5O4 — CID 157321446

IUPAC8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCC(O)COc1ccc(-c2nc3nccc(-c4ccc(CN5CCOc6cc(C7CC7)cc(F)c6C5=O)c(C)c4)c3[nH]2)nc1
InChIInChI=1S/C35H34FN5O4/c1-3-25(42)19-45-26-8-9-29(38-17-26)33-39-32-27(10-11-37-34(32)40-33)22-6-7-23(20(2)14-22)18-41-12-13-44-30-16-24(21-4-5-21)15-28(36)31(30)35(41)43/h6-11,14-17,21,25,42H,3-5,12-13,18-19H2,1-2H3,(H,37,39,40)
InChIKeyLLCMUDTVDODUKT-UHFFFAOYSA-N
MW607.69 g/mol
LogP6.20
Rot. Bonds9

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

8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 157321446) has the molecular formula C35H34FN5O4 and a molecular weight of 607.69 g/mol. Its IUPAC name is 8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID157321446
Molecular FormulaC35H34FN5O4
Molecular Weight607.69 g/mol
Exact Mass607.26
IUPAC Name8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCC(O)COc1ccc(-c2nc3nccc(-c4ccc(CN5CCOc6cc(C7CC7)cc(F)c6C5=O)c(C)c4)c3[nH]2)nc1
InChIInChI=1S/C35H34FN5O4/c1-3-25(42)19-45-26-8-9-29(38-17-26)33-39-32-27(10-11-37-34(32)40-33)22-6-7-23(20(2)14-22)18-41-12-13-44-30-16-24(21-4-5-21)15-28(36)31(30)35(41)43/h6-11,14-17,21,25,42H,3-5,12-13,18-19H2,1-2H3,(H,37,39,40)
InChIKeyLLCMUDTVDODUKT-UHFFFAOYSA-N
XLogP6.20
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 157321446) is 8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CCC(O)COc1ccc(-c2nc3nccc(-c4ccc(CN5CCOc6cc(C7CC7)cc(F)c6C5=O)c(C)c4)c3[nH]2)nc1.
What is the InChIKey of 8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is LLCMUDTVDODUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O4/c1-3-25(42)19-45-26-8-9-29(38-17-26)33-39-32-27(10-11-37-34(32)40-33)22-6-7-23(20(2)14-22)18-41-12-13-44-30-16-24(21-4-5-21)15-28(36)31(30)35(41)43/h6-11,14-17,21,25,42H,3-5,12-13,18-19H2,1-2H3,(H,37,39,40).
What are the key properties of 8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-6-fluoro-4-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 607.69 g/mol, XLogP of 6.20, 9 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-[[4-[2-[5-(2-hydroxybutoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 157321446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).