(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

C21H25FN4O2 — CID 95554395

About (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95554395) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
• PubChem CID: 95554395
• Molecular Formula: C21H25FN4O2
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.20
• IUPAC Name: (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
• SMILES: Cc1cnc(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)cn1
• InChI: InChI=1S/C21H25FN4O2/c1-14(2)19-13-25(21(28)18-11-23-15(3)10-24-18)9-8-20(27)26(19)12-16-4-6-17(22)7-5-16/h4-7,10-11,14,19H,8-9,12-13H2,1-3H3/t19-/m1/s1
• InChIKey: PCPOWNUSTLOHTH-LJQANCHMSA-N
• XLogP: 2.82
• TPSA: 66.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?

The IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95554395) is (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

What is the SMILES notation for (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?

The canonical SMILES for (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is Cc1cnc(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)cn1.

What is the InChIKey of (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?

The InChIKey is PCPOWNUSTLOHTH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-14(2)19-13-25(21(28)18-11-23-15(3)10-24-18)9-8-20(27)26(19)12-16-4-6-17(22)7-5-16/h4-7,10-11,14,19H,8-9,12-13H2,1-3H3/t19-/m1/s1.

What are the key properties of (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?

(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 384.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95554395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).