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

C25H27N5O3 — CID 139467867

IUPAC4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(Nc3cccnn3)ccc2OCCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H27N5O3/c31-21(16-29-11-9-18-4-1-2-5-19(18)15-29)17-30-12-13-33-23-8-7-20(14-22(23)25(30)32)27-24-6-3-10-26-28-24/h1-8,10,14,21,31H,9,11-13,15-17H2,(H,27,28)/t21-/m1/s1
InChIKeySKPPPLRLASWZAT-OAQYLSRUSA-N
MW445.52 g/mol
LogP2.47
Rot. Bonds6

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

4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 139467867) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID139467867
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(Nc3cccnn3)ccc2OCCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H27N5O3/c31-21(16-29-11-9-18-4-1-2-5-19(18)15-29)17-30-12-13-33-23-8-7-20(14-22(23)25(30)32)27-24-6-3-10-26-28-24/h1-8,10,14,21,31H,9,11-13,15-17H2,(H,27,28)/t21-/m1/s1
InChIKeySKPPPLRLASWZAT-OAQYLSRUSA-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-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 139467867) is 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(Nc3cccnn3)ccc2OCCN1C[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is SKPPPLRLASWZAT-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27N5O3/c31-21(16-29-11-9-18-4-1-2-5-19(18)15-29)17-30-12-13-33-23-8-7-20(14-22(23)25(30)32)27-24-6-3-10-26-28-24/h1-8,10,14,21,31H,9,11-13,15-17H2,(H,27,28)/t21-/m1/s1.
What are the key properties of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-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-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-3-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 139467867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).