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

C21H17FN4O3 — CID 71715106

IUPAC9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ccccn1
InChIInChI=1S/C21H17FN4O3/c1-21(28,18-4-2-3-7-24-18)6-5-13-10-14-17(11-15(13)22)29-9-8-26-12-16(19(23)27)25-20(14)26/h2-4,7,10-12,28H,8-9H2,1H3,(H2,23,27)
InChIKeyMAWWMUWQUXXVCF-UHFFFAOYSA-N
MW392.39 g/mol
LogP1.83
Rot. Bonds2

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

9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71715106) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is 9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71715106
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ccccn1
InChIInChI=1S/C21H17FN4O3/c1-21(28,18-4-2-3-7-24-18)6-5-13-10-14-17(11-15(13)22)29-9-8-26-12-16(19(23)27)25-20(14)26/h2-4,7,10-12,28H,8-9H2,1H3,(H2,23,27)
InChIKeyMAWWMUWQUXXVCF-UHFFFAOYSA-N
XLogP1.83
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-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-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71715106) is 9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ccccn1.
What is the InChIKey of 9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is MAWWMUWQUXXVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-21(28,18-4-2-3-7-24-18)6-5-13-10-14-17(11-15(13)22)29-9-8-26-12-16(19(23)27)25-20(14)26/h2-4,7,10-12,28H,8-9H2,1H3,(H2,23,27).
What are the key properties of 9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 392.39 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-10-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71715106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).