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

C19H20FN3O3 — CID 71715283

IUPAC9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCOCC(C)(C)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2
InChIInChI=1S/C19H20FN3O3/c1-19(2,11-25-3)5-4-12-8-13-16(9-14(12)20)26-7-6-23-10-15(17(21)24)22-18(13)23/h8-10H,6-7,11H2,1-3H3,(H2,21,24)
InChIKeyMNDNHNZWSZBAQD-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.20
Rot. Bonds3

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

9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71715283) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71715283
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCOCC(C)(C)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2
InChIInChI=1S/C19H20FN3O3/c1-19(2,11-25-3)5-4-12-8-13-16(9-14(12)20)26-7-6-23-10-15(17(21)24)22-18(13)23/h8-10H,6-7,11H2,1-3H3,(H2,21,24)
InChIKeyMNDNHNZWSZBAQD-UHFFFAOYSA-N
XLogP2.20
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71715283) is 9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is COCC(C)(C)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2.
What is the InChIKey of 9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is MNDNHNZWSZBAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-19(2,11-25-3)5-4-12-8-13-16(9-14(12)20)26-7-6-23-10-15(17(21)24)22-18(13)23/h8-10H,6-7,11H2,1-3H3,(H2,21,24).
What are the key properties of 9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71715283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).