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

C17H13BrF4N6O2 — CID 86693128

IUPAC10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCc1nc(-c2c(C(N)=O)nc3n2CCOc2cc(F)c(Br)cc2-3)n(CC(F)(F)F)n1
InChIInChI=1S/C17H13BrF4N6O2/c1-7-24-16(28(26-7)6-17(20,21)22)13-12(14(23)29)25-15-8-4-9(18)10(19)5-11(8)30-3-2-27(13)15/h4-5H,2-3,6H2,1H3,(H2,23,29)
InChIKeyLLEDQBZFCDQVTC-UHFFFAOYSA-N
MW489.23 g/mol
LogP3.07
Rot. Bonds3

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

10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693128) has the molecular formula C17H13BrF4N6O2 and a molecular weight of 489.23 g/mol. Its IUPAC name is 10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693128
Molecular FormulaC17H13BrF4N6O2
Molecular Weight489.23 g/mol
Exact Mass488.02
IUPAC Name10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCc1nc(-c2c(C(N)=O)nc3n2CCOc2cc(F)c(Br)cc2-3)n(CC(F)(F)F)n1
InChIInChI=1S/C17H13BrF4N6O2/c1-7-24-16(28(26-7)6-17(20,21)22)13-12(14(23)29)25-15-8-4-9(18)10(19)5-11(8)30-3-2-27(13)15/h4-5H,2-3,6H2,1H3,(H2,23,29)
InChIKeyLLEDQBZFCDQVTC-UHFFFAOYSA-N
XLogP3.07
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693128) is 10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is Cc1nc(-c2c(C(N)=O)nc3n2CCOc2cc(F)c(Br)cc2-3)n(CC(F)(F)F)n1.
What is the InChIKey of 10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is LLEDQBZFCDQVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF4N6O2/c1-7-24-16(28(26-7)6-17(20,21)22)13-12(14(23)29)25-15-8-4-9(18)10(19)5-11(8)30-3-2-27(13)15/h4-5H,2-3,6H2,1H3,(H2,23,29).
What are the key properties of 10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 489.23 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-9-fluoro-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).