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

C25H29N5O3 — CID 139467934

IUPAC4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1nccc1Nc1ccc2c(c1)C(=O)N(C[C@H](O)CN1CCc3ccccc3C1)CCO2
InChIInChI=1S/C25H29N5O3/c1-28-24(8-10-26-28)27-20-6-7-23-22(14-20)25(32)30(12-13-33-23)17-21(31)16-29-11-9-18-4-2-3-5-19(18)15-29/h2-8,10,14,21,27,31H,9,11-13,15-17H2,1H3/t21-/m1/s1
InChIKeyVJKMQGVETATWJV-OAQYLSRUSA-N
MW447.54 g/mol
LogP2.42
Rot. Bonds6

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

4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 139467934) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID139467934
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1nccc1Nc1ccc2c(c1)C(=O)N(C[C@H](O)CN1CCc3ccccc3C1)CCO2
InChIInChI=1S/C25H29N5O3/c1-28-24(8-10-26-28)27-20-6-7-23-22(14-20)25(32)30(12-13-33-23)17-21(31)16-29-11-9-18-4-2-3-5-19(18)15-29/h2-8,10,14,21,27,31H,9,11-13,15-17H2,1H3/t21-/m1/s1
InChIKeyVJKMQGVETATWJV-OAQYLSRUSA-N
XLogP2.42
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 44583350
1-(3-acetylphenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486697
N-(1-{1-[2-(2-hydroxyethoxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxybenzamide
CID 24817880
7-(3-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one
CID 46231532
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
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-8-fluoro-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139467962
N-{1-[1-(2-methylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
CID 24793108
4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139467823
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
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
4-[(2R)-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 139467924
4-[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 139467926

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-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-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 139467934) is 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-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-[(2-methylpyrazol-3-yl)amino]-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-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one is Cn1nccc1Nc1ccc2c(c1)C(=O)N(C[C@H](O)CN1CCc3ccccc3C1)CCO2.
What is the InChIKey of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is VJKMQGVETATWJV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-28-24(8-10-26-28)27-20-6-7-23-22(14-20)25(32)30(12-13-33-23)17-21(31)16-29-11-9-18-4-2-3-5-19(18)15-29/h2-8,10,14,21,27,31H,9,11-13,15-17H2,1H3/t21-/m1/s1.
What are the key properties of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 447.54 g/mol, XLogP of 2.42, 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-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 139467934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).