9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C18H16FN3O3 — CID 71714722

IUPAC9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1cn2c(n1)-c1cc(C#CC3(O)CCC3)c(F)cc1OCC2
InChIInChI=1S/C18H16FN3O3/c19-13-9-15-12(8-11(13)2-5-18(24)3-1-4-18)17-21-14(16(20)23)10-22(17)6-7-25-15/h8-10,24H,1,3-4,6-7H2,(H2,20,23)
InChIKeyNBQFUXCJBIMUNM-UHFFFAOYSA-N
MW341.34 g/mol
LogP1.45
Rot. Bonds1

About 9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71714722) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71714722
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1cn2c(n1)-c1cc(C#CC3(O)CCC3)c(F)cc1OCC2
InChIInChI=1S/C18H16FN3O3/c19-13-9-15-12(8-11(13)2-5-18(24)3-1-4-18)17-21-14(16(20)23)10-22(17)6-7-25-15/h8-10,24H,1,3-4,6-7H2,(H2,20,23)
InChIKeyNBQFUXCJBIMUNM-UHFFFAOYSA-N
XLogP1.45
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
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-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71714722) is 9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is NC(=O)c1cn2c(n1)-c1cc(C#CC3(O)CCC3)c(F)cc1OCC2.
What is the InChIKey of 9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is NBQFUXCJBIMUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c19-13-9-15-12(8-11(13)2-5-18(24)3-1-4-18)17-21-14(16(20)23)10-22(17)6-7-25-15/h8-10,24H,1,3-4,6-7H2,(H2,20,23).
What are the key properties of 9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 341.34 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-10-[2-(1-hydroxycyclobutyl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71714722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).