7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one

C19H20FN5O3 — CID 163863146

About 7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one

7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one (PubChem CID 163863146) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is 7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one.

Molecular Properties

• Compound Name: 7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one
• PubChem CID: 163863146
• Molecular Formula: C19H20FN5O3
• Molecular Weight: 385.40 g/mol
• Exact Mass: 385.16
• IUPAC Name: 7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one
• SMILES: CN1N=C2C=C(N3COc4cc(C(=O)N5CCC[C@H]5F)[nH]c43)C=C2CCC1=O
• InChI: InChI=1S/C19H20FN5O3/c1-23-17(26)5-4-11-7-12(8-13(11)22-23)25-10-28-15-9-14(21-18(15)25)19(27)24-6-2-3-16(24)20/h7-9,16,21H,2-6,10H2,1H3/t16-/m0/s1
• InChIKey: PEHTZWJUTLYSAU-INIZCTEOSA-N
• XLogP: 2.13
• TPSA: 81.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.40
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one?

The IUPAC name of 7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one (CID 163863146) is 7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one.

What is the SMILES notation for 7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one?

The canonical SMILES for 7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one is CN1N=C2C=C(N3COc4cc(C(=O)N5CCC[C@H]5F)[nH]c43)C=C2CCC1=O.

What is the InChIKey of 7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one?

The InChIKey is PEHTZWJUTLYSAU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-23-17(26)5-4-11-7-12(8-13(11)22-23)25-10-28-15-9-14(21-18(15)25)19(27)24-6-2-3-16(24)20/h7-9,16,21H,2-6,10H2,1H3/t16-/m0/s1.

What are the key properties of 7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one?

7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one has a molecular weight of 385.40 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one is sourced from PubChem (CID 163863146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).