7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C21H26N4O2 — CID 135988385

About 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 135988385) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

• Compound Name: 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
• PubChem CID: 135988385
• Molecular Formula: C21H26N4O2
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.21
• IUPAC Name: 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
• SMILES: Cc1nc2c(c(=O)[nH]1)CCN(C(=O)C(C)N1CCc3ccccc3C1)CC2
• InChI: InChI=1S/C21H26N4O2/c1-14(25-10-7-16-5-3-4-6-17(16)13-25)21(27)24-11-8-18-19(9-12-24)22-15(2)23-20(18)26/h3-6,14H,7-13H2,1-2H3,(H,22,23,26)
• InChIKey: GFXOWWGUHSERQC-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

The IUPAC name of 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 135988385) is 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

What is the SMILES notation for 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

The canonical SMILES for 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)[nH]1)CCN(C(=O)C(C)N1CCc3ccccc3C1)CC2.

What is the InChIKey of 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

The InChIKey is GFXOWWGUHSERQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14(25-10-7-16-5-3-4-6-17(16)13-25)21(27)24-11-8-18-19(9-12-24)22-15(2)23-20(18)26/h3-6,14H,7-13H2,1-2H3,(H,22,23,26).

What are the key properties of 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 366.47 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 135988385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).