4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one

C25H26FN5O3 — CID 139467838

IUPAC4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(Nc3ccnnc3)cc(F)c2OCCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H26FN5O3/c26-23-12-20(29-19-5-7-27-28-13-19)11-22-24(23)34-10-9-31(25(22)33)16-21(32)15-30-8-6-17-3-1-2-4-18(17)14-30/h1-5,7,11-13,21,32H,6,8-10,14-16H2,(H,27,29)
InChIKeyMLHRTWKNJOQXHD-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.61
Rot. Bonds6

About 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 139467838) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID139467838
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(Nc3ccnnc3)cc(F)c2OCCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H26FN5O3/c26-23-12-20(29-19-5-7-27-28-13-19)11-22-24(23)34-10-9-31(25(22)33)16-21(32)15-30-8-6-17-3-1-2-4-18(17)14-30/h1-5,7,11-13,21,32H,6,8-10,14-16H2,(H,27,29)
InChIKeyMLHRTWKNJOQXHD-UHFFFAOYSA-N
XLogP2.61
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
CID 155511660
5-[(3R)-3-methylmorpholin-4-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
CID 155511739
2-phenylmethoxy-5-piperidin-1-yl-N-pyridazin-4-ylbenzamide
CID 155514319
2-phenylmethoxy-N-pyridazin-4-yl-5-pyrrolidin-1-ylbenzamide
CID 155516354
5-(4-hydroxypiperidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
CID 155516586
5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
CID 155519454
5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
CID 155521075
5-morpholin-4-yl-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
CID 155525803
5-(3-fluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
CID 155532115
5-(4-cyanopiperidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
CID 155539469
2-phenylmethoxy-5-piperazin-1-yl-N-pyridazin-4-ylbenzamide
CID 155548069
5-(4-fluoropiperidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
CID 155550279

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 139467838) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(Nc3ccnnc3)cc(F)c2OCCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is MLHRTWKNJOQXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c26-23-12-20(29-19-5-7-27-28-13-19)11-22-24(23)34-10-9-31(25(22)33)16-21(32)15-30-8-6-17-3-1-2-4-18(17)14-30/h1-5,7,11-13,21,32H,6,8-10,14-16H2,(H,27,29).
What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 463.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 139467838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).