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

C25H27N5O3 — CID 139467826

IUPAC4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(Nc3ccnnc3)ccc2OCCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H27N5O3/c31-22(16-29-10-8-18-3-1-2-4-19(18)15-29)17-30-11-12-33-24-6-5-20(13-23(24)25(30)32)28-21-7-9-26-27-14-21/h1-7,9,13-14,22,31H,8,10-12,15-17H2,(H,26,28)
InChIKeyFAAHGTZEAKFSIZ-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.47
Rot. Bonds6

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

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 139467826) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-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]-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID139467826
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(Nc3ccnnc3)ccc2OCCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H27N5O3/c31-22(16-29-10-8-18-3-1-2-4-19(18)15-29)17-30-11-12-33-24-6-5-20(13-23(24)25(30)32)28-21-7-9-26-27-14-21/h1-7,9,13-14,22,31H,8,10-12,15-17H2,(H,26,28)
InChIKeyFAAHGTZEAKFSIZ-UHFFFAOYSA-N
XLogP2.47
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-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
5-(1-methylpiperidin-4-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
CID 155540491
5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
CID 155542649

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-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]-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 139467826) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-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]-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]-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(Nc3ccnnc3)ccc2OCCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is FAAHGTZEAKFSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c31-22(16-29-10-8-18-3-1-2-4-19(18)15-29)17-30-11-12-33-24-6-5-20(13-23(24)25(30)32)28-21-7-9-26-27-14-21/h1-7,9,13-14,22,31H,8,10-12,15-17H2,(H,26,28).
What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 445.52 g/mol, XLogP of 2.47, 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]-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 139467826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).