8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C24H29N3O3 — CID 156755852

IUPAC8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccc(NC3CC3)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C24H29N3O3/c28-21(15-26-10-9-17-3-1-2-4-18(17)14-26)16-27-11-12-30-23-13-20(25-19-5-6-19)7-8-22(23)24(27)29/h1-4,7-8,13,19,21,25,28H,5-6,9-12,14-16H2/t21-/m1/s1
InChIKeyFEQFSALXMWJXQK-OAQYLSRUSA-N
MW407.51 g/mol
LogP2.51
Rot. Bonds6

About 8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 156755852) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID156755852
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccc(NC3CC3)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C24H29N3O3/c28-21(15-26-10-9-17-3-1-2-4-18(17)14-26)16-27-11-12-30-23-13-20(25-19-5-6-19)7-8-22(23)24(27)29/h1-4,7-8,13,19,21,25,28H,5-6,9-12,14-16H2/t21-/m1/s1
InChIKeyFEQFSALXMWJXQK-OAQYLSRUSA-N
XLogP2.51
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139483847
potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride
CID 174057572
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139483825
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 139467710
7-[(1-acetylpiperidin-4-yl)amino]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139468015
7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 162216670
4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155410540
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90241538
7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one
CID 155454407
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 158888038
7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 160704715

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 156755852) is 8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2ccc(NC3CC3)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is FEQFSALXMWJXQK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-21(15-26-10-9-17-3-1-2-4-18(17)14-26)16-27-11-12-30-23-13-20(25-19-5-6-19)7-8-22(23)24(27)29/h1-4,7-8,13,19,21,25,28H,5-6,9-12,14-16H2/t21-/m1/s1.
What are the key properties of 8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 407.51 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 156755852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).