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

C20H19FN4O4 — CID 71715105

IUPAC10-[4-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)N1CCC1
InChIInChI=1S/C20H19FN4O4/c1-20(28,19(27)24-5-2-6-24)4-3-12-9-13-16(10-14(12)21)29-8-7-25-11-15(17(22)26)23-18(13)25/h9-11,28H,2,5-8H2,1H3,(H2,22,26)
InChIKeyBTFRIVLLGBFUKK-UHFFFAOYSA-N
MW398.39 g/mol
LogP0.52
Rot. Bonds2

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

10-[4-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71715105) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 10-[4-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-[4-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71715105
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name10-[4-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)N1CCC1
InChIInChI=1S/C20H19FN4O4/c1-20(28,19(27)24-5-2-6-24)4-3-12-9-13-16(10-14(12)21)29-8-7-25-11-15(17(22)26)23-18(13)25/h9-11,28H,2,5-8H2,1H3,(H2,22,26)
InChIKeyBTFRIVLLGBFUKK-UHFFFAOYSA-N
XLogP0.52
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-[4-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-[4-(azetidin-1-yl)-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-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71715105) is 10-[4-(azetidin-1-yl)-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-(azetidin-1-yl)-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-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)N1CCC1.
What is the InChIKey of 10-[4-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is BTFRIVLLGBFUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-20(28,19(27)24-5-2-6-24)4-3-12-9-13-16(10-14(12)21)29-8-7-25-11-15(17(22)26)23-18(13)25/h9-11,28H,2,5-8H2,1H3,(H2,22,26).
What are the key properties of 10-[4-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-[4-(azetidin-1-yl)-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 398.39 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(azetidin-1-yl)-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 71715105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).