10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C13H8BrF4N3O2 — CID 86693126

IUPAC10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(c1C(F)(F)F)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C13H8BrF4N3O2/c14-6-3-5-8(4-7(6)15)23-2-1-21-10(13(16,17)18)9(11(19)22)20-12(5)21/h3-4H,1-2H2,(H2,19,22)
InChIKeyGHVPENQNIXNDBX-UHFFFAOYSA-N
MW394.12 g/mol
LogP2.96
Rot. Bonds1

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

10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693126) has the molecular formula C13H8BrF4N3O2 and a molecular weight of 394.12 g/mol. Its IUPAC name is 10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693126
Molecular FormulaC13H8BrF4N3O2
Molecular Weight394.12 g/mol
Exact Mass392.97
IUPAC Name10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(c1C(F)(F)F)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C13H8BrF4N3O2/c14-6-3-5-8(4-7(6)15)23-2-1-21-10(13(16,17)18)9(11(19)22)20-12(5)21/h3-4H,1-2H2,(H2,19,22)
InChIKeyGHVPENQNIXNDBX-UHFFFAOYSA-N
XLogP2.96
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.12
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693126) is 10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is NC(=O)c1nc2n(c1C(F)(F)F)CCOc1cc(F)c(Br)cc1-2.
What is the InChIKey of 10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is GHVPENQNIXNDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF4N3O2/c14-6-3-5-8(4-7(6)15)23-2-1-21-10(13(16,17)18)9(11(19)22)20-12(5)21/h3-4H,1-2H2,(H2,19,22).
What are the key properties of 10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 394.12 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-9-fluoro-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).