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

C32H23Br2F2IN10O4 — CID 159583572

IUPAC10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCn1nc(-c2ccncc2)nc1-c1c(C(N)=O)nc2n1CCOc1cc(F)c(Br)cc1-2.NC(=O)c1nc2n(c1I)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C20H15BrFN7O2.C12H8BrFIN3O2/c1-28-20(26-18(27-28)10-2-4-24-5-3-10)16-15(17(23)30)25-19-11-8-12(21)13(22)9-14(11)31-7-6-29(16)19;13-6-3-5-8(4-7(6)14)20-2-1-18-10(15)9(11(16)19)17-12(5)18/h2-5,8-9H,6-7H2,1H3,(H2,23,30);3-4H,1-2H2,(H2,16,19)
InChIKeyMJIBZNZWFHHXQR-UHFFFAOYSA-N
MW936.31 g/mol
LogP5.35
Rot. Bonds4

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

10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 159583572) has the molecular formula C32H23Br2F2IN10O4 and a molecular weight of 936.31 g/mol. Its IUPAC name is 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-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-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID159583572
Molecular FormulaC32H23Br2F2IN10O4
Molecular Weight936.31 g/mol
Exact Mass933.93
IUPAC Name10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCn1nc(-c2ccncc2)nc1-c1c(C(N)=O)nc2n1CCOc1cc(F)c(Br)cc1-2.NC(=O)c1nc2n(c1I)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C20H15BrFN7O2.C12H8BrFIN3O2/c1-28-20(26-18(27-28)10-2-4-24-5-3-10)16-15(17(23)30)25-19-11-8-12(21)13(22)9-14(11)31-7-6-29(16)19;13-6-3-5-8(4-7(6)14)20-2-1-18-10(15)9(11(16)19)17-12(5)18/h2-5,8-9H,6-7H2,1H3,(H2,23,30);3-4H,1-2H2,(H2,16,19)
InChIKeyMJIBZNZWFHHXQR-UHFFFAOYSA-N
XLogP5.35
TPSA183.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.31
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-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-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 159583572) is 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-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-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-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-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is Cn1nc(-c2ccncc2)nc1-c1c(C(N)=O)nc2n1CCOc1cc(F)c(Br)cc1-2.NC(=O)c1nc2n(c1I)CCOc1cc(F)c(Br)cc1-2.
What is the InChIKey of 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is MJIBZNZWFHHXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN7O2.C12H8BrFIN3O2/c1-28-20(26-18(27-28)10-2-4-24-5-3-10)16-15(17(23)30)25-19-11-8-12(21)13(22)9-14(11)31-7-6-29(16)19;13-6-3-5-8(4-7(6)14)20-2-1-18-10(15)9(11(16)19)17-12(5)18/h2-5,8-9H,6-7H2,1H3,(H2,23,30);3-4H,1-2H2,(H2,16,19).
What are the key properties of 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 936.31 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 159583572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).