7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C19H18FN5O — CID 136681438

About 7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136681438) has the molecular formula C19H18FN5O and a molecular weight of 351.38 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

• Compound Name: 7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
• PubChem CID: 136681438
• Molecular Formula: C19H18FN5O
• Molecular Weight: 351.38 g/mol
• Exact Mass: 351.15
• IUPAC Name: 7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
• SMILES: O=c1[nH]c(-c2cnccn2)nc2c1CCN(Cc1ccc(F)cc1)CC2
• InChI: InChI=1S/C19H18FN5O/c20-14-3-1-13(2-4-14)12-25-9-5-15-16(6-10-25)23-18(24-19(15)26)17-11-21-7-8-22-17/h1-4,7-8,11H,5-6,9-10,12H2,(H,23,24,26)
• InChIKey: QAXJQBKHEPAPNQ-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.38
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136681438) is 7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

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

The canonical SMILES for 7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(-c2cnccn2)nc2c1CCN(Cc1ccc(F)cc1)CC2.

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

The InChIKey is QAXJQBKHEPAPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c20-14-3-1-13(2-4-14)12-25-9-5-15-16(6-10-25)23-18(24-19(15)26)17-11-21-7-8-22-17/h1-4,7-8,11H,5-6,9-10,12H2,(H,23,24,26).

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

7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 351.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136681438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).