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

C20H16FN5O3 — CID 71714721

IUPAC9-fluoro-10-(3-hydroxy-3-pyrimidin-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)c1ncccn1
InChIInChI=1S/C20H16FN5O3/c1-20(28,19-23-5-2-6-24-19)4-3-12-9-13-16(10-14(12)21)29-8-7-26-11-15(17(22)27)25-18(13)26/h2,5-6,9-11,28H,7-8H2,1H3,(H2,22,27)
InChIKeyNCNNXXSQNBKCET-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.23
Rot. Bonds2

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

9-fluoro-10-(3-hydroxy-3-pyrimidin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71714721) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is 9-fluoro-10-(3-hydroxy-3-pyrimidin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-(3-hydroxy-3-pyrimidin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71714721
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC Name9-fluoro-10-(3-hydroxy-3-pyrimidin-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)c1ncccn1
InChIInChI=1S/C20H16FN5O3/c1-20(28,19-23-5-2-6-24-19)4-3-12-9-13-16(10-14(12)21)29-8-7-26-11-15(17(22)27)25-18(13)26/h2,5-6,9-11,28H,7-8H2,1H3,(H2,22,27)
InChIKeyNCNNXXSQNBKCET-UHFFFAOYSA-N
XLogP1.23
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-fluoro-10-(3-hydroxy-3-pyrimidin-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-pyrimidin-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-pyrimidin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71714721) is 9-fluoro-10-(3-hydroxy-3-pyrimidin-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-pyrimidin-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-pyrimidin-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)c1ncccn1.
What is the InChIKey of 9-fluoro-10-(3-hydroxy-3-pyrimidin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is NCNNXXSQNBKCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3/c1-20(28,19-23-5-2-6-24-19)4-3-12-9-13-16(10-14(12)21)29-8-7-26-11-15(17(22)27)25-18(13)26/h2,5-6,9-11,28H,7-8H2,1H3,(H2,22,27).
What are the key properties of 9-fluoro-10-(3-hydroxy-3-pyrimidin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-(3-hydroxy-3-pyrimidin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 393.38 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-10-(3-hydroxy-3-pyrimidin-2-ylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71714721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).