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

C20H14BrF4N3O3 — CID 86693132

IUPAC10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(c1C(O)c1cccc(C(F)(F)F)c1)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C20H14BrF4N3O3/c21-12-7-11-14(8-13(12)22)31-5-4-28-16(15(18(26)30)27-19(11)28)17(29)9-2-1-3-10(6-9)20(23,24)25/h1-3,6-8,17,29H,4-5H2,(H2,26,30)
InChIKeyDRSSQIDNNBQGHL-UHFFFAOYSA-N
MW500.25 g/mol
LogP4.04
Rot. Bonds3

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

10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693132) has the molecular formula C20H14BrF4N3O3 and a molecular weight of 500.25 g/mol. Its IUPAC name is 10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693132
Molecular FormulaC20H14BrF4N3O3
Molecular Weight500.25 g/mol
Exact Mass499.02
IUPAC Name10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(c1C(O)c1cccc(C(F)(F)F)c1)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C20H14BrF4N3O3/c21-12-7-11-14(8-13(12)22)31-5-4-28-16(15(18(26)30)27-19(11)28)17(29)9-2-1-3-10(6-9)20(23,24)25/h1-3,6-8,17,29H,4-5H2,(H2,26,30)
InChIKeyDRSSQIDNNBQGHL-UHFFFAOYSA-N
XLogP4.04
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.25
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693132) is 10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is NC(=O)c1nc2n(c1C(O)c1cccc(C(F)(F)F)c1)CCOc1cc(F)c(Br)cc1-2.
What is the InChIKey of 10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is DRSSQIDNNBQGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF4N3O3/c21-12-7-11-14(8-13(12)22)31-5-4-28-16(15(18(26)30)27-19(11)28)17(29)9-2-1-3-10(6-9)20(23,24)25/h1-3,6-8,17,29H,4-5H2,(H2,26,30).
What are the key properties of 10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 500.25 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-9-fluoro-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).