10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C19H19FN4O4 — CID 86693196

About 10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693196) has the molecular formula C19H19FN4O4 and a molecular weight of 386.38 g/mol. Its IUPAC name is 10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: 10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• PubChem CID: 86693196
• Molecular Formula: C19H19FN4O4
• Molecular Weight: 386.38 g/mol
• Exact Mass: 386.14
• IUPAC Name: 10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• SMILES: CN(C)C(=O)C(C)(O)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2
• InChI: InChI=1S/C19H19FN4O4/c1-19(27,18(26)23(2)3)5-4-11-8-12-15(9-13(11)20)28-7-6-24-10-14(16(21)25)22-17(12)24/h8-10,27H,6-7H2,1-3H3,(H2,21,25)
• InChIKey: VJSBIVNVMGEWDN-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 110.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.38
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The IUPAC name of 10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693196) is 10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

What is the SMILES notation for 10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The canonical SMILES for 10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CN(C)C(=O)C(C)(O)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2.

What is the InChIKey of 10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The InChIKey is VJSBIVNVMGEWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4/c1-19(27,18(26)23(2)3)5-4-11-8-12-15(9-13(11)20)28-7-6-24-10-14(16(21)25)22-17(12)24/h8-10,27H,6-7H2,1-3H3,(H2,21,25).

What are the key properties of 10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 386.38 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(dimethylamino)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).