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

C25H29N5O3 — CID 155410540

About 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

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 (PubChem CID 155410540) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155410540
• Molecular Formula: C25H29N5O3
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.23
• IUPAC Name: 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
• SMILES: Cn1cc(Nc2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CCO3)cn1
• InChI: InChI=1S/C25H29N5O3/c1-28-15-21(13-26-28)27-20-6-7-24-23(12-20)25(32)30(10-11-33-24)17-22(31)16-29-9-8-18-4-2-3-5-19(18)14-29/h2-7,12-13,15,22,27,31H,8-11,14,16-17H2,1H3/t22-/m0/s1
• InChIKey: FQCFUAUPXCLTQS-QFIPXVFZSA-N
• XLogP: 2.42
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1cc(Nc2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CCO3)cn1.

What is the InChIKey of 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?

The InChIKey is FQCFUAUPXCLTQS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-28-15-21(13-26-28)27-20-6-7-24-23(12-20)25(32)30(10-11-33-24)17-22(31)16-29-9-8-18-4-2-3-5-19(18)14-29/h2-7,12-13,15,22,27,31H,8-11,14,16-17H2,1H3/t22-/m0/s1.

What are the key properties of 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?

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 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-[(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 is sourced from PubChem (CID 155410540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).