9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C17H14F3N3O3 — CID 86693227

IUPAC9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1cn2c(n1)-c1cc(C#CC(O)(CF)CF)c(F)cc1OCC2
InChIInChI=1S/C17H14F3N3O3/c18-8-17(25,9-19)2-1-10-5-11-14(6-12(10)20)26-4-3-23-7-13(15(21)24)22-16(11)23/h5-7,25H,3-4,8-9H2,(H2,21,24)
InChIKeyIVIMMSCMWXRHAV-UHFFFAOYSA-N
MW365.31 g/mol
LogP1.20
Rot. Bonds3

About 9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693227) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693227
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1cn2c(n1)-c1cc(C#CC(O)(CF)CF)c(F)cc1OCC2
InChIInChI=1S/C17H14F3N3O3/c18-8-17(25,9-19)2-1-10-5-11-14(6-12(10)20)26-4-3-23-7-13(15(21)24)22-16(11)23/h5-7,25H,3-4,8-9H2,(H2,21,24)
InChIKeyIVIMMSCMWXRHAV-UHFFFAOYSA-N
XLogP1.20
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-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 9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693227) is 9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is NC(=O)c1cn2c(n1)-c1cc(C#CC(O)(CF)CF)c(F)cc1OCC2.
What is the InChIKey of 9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is IVIMMSCMWXRHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c18-8-17(25,9-19)2-1-10-5-11-14(6-12(10)20)26-4-3-23-7-13(15(21)24)22-16(11)23/h5-7,25H,3-4,8-9H2,(H2,21,24).
What are the key properties of 9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 365.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-10-[4-fluoro-3-(fluoromethyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).