10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol

C44H40BrF2N8O6+ — CID 160520317

IUPAC10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol
SMILESC#CC(C)(O)c1ncccc1C.Cc1cccnc1C(C)(O)C#Cc1cc2c(cc1F)OCC[N+]1=CC(C(N)=O)N=C21.NC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2
InChIInChI=1S/C22H19FN4O3.C12H9BrFN3O2.C10H11NO/c1-13-4-3-7-25-19(13)22(2,29)6-5-14-10-15-18(11-16(14)23)30-9-8-27-12-17(20(24)28)26-21(15)27;13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17;1-4-10(3,12)9-8(2)6-5-7-11-9/h3-4,7,10-12,17,29H,8-9H2,1-2H3,(H-,24,28);3-5H,1-2H2,(H2,15,18);1,5-7,12H,2-3H3/p+1
InChIKeyZNOGIPIMGLEQHZ-UHFFFAOYSA-O
MW894.75 g/mol
LogP4.05
Rot. Bonds4

About 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol

10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol (PubChem CID 160520317) has the molecular formula C44H40BrF2N8O6+ and a molecular weight of 894.75 g/mol. Its IUPAC name is 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol.

Molecular Properties

Compound Name10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol
PubChem CID160520317
Molecular FormulaC44H40BrF2N8O6+
Molecular Weight894.75 g/mol
Exact Mass893.22
IUPAC Name10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol
SMILESC#CC(C)(O)c1ncccc1C.Cc1cccnc1C(C)(O)C#Cc1cc2c(cc1F)OCC[N+]1=CC(C(N)=O)N=C21.NC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2
InChIInChI=1S/C22H19FN4O3.C12H9BrFN3O2.C10H11NO/c1-13-4-3-7-25-19(13)22(2,29)6-5-14-10-15-18(11-16(14)23)30-9-8-27-12-17(20(24)28)26-21(15)27;13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17;1-4-10(3,12)9-8(2)6-5-7-11-9/h3-4,7,10-12,17,29H,8-9H2,1-2H3,(H-,24,28);3-5H,1-2H2,(H2,15,18);1,5-7,12H,2-3H3/p+1
InChIKeyZNOGIPIMGLEQHZ-UHFFFAOYSA-O
XLogP4.05
TPSA204.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.75
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol?
The IUPAC name of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol (CID 160520317) is 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol.
What is the SMILES notation for 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol?
The canonical SMILES for 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol is C#CC(C)(O)c1ncccc1C.Cc1cccnc1C(C)(O)C#Cc1cc2c(cc1F)OCC[N+]1=CC(C(N)=O)N=C21.NC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2.
What is the InChIKey of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol?
The InChIKey is ZNOGIPIMGLEQHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19FN4O3.C12H9BrFN3O2.C10H11NO/c1-13-4-3-7-25-19(13)22(2,29)6-5-14-10-15-18(11-16(14)23)30-9-8-27-12-17(20(24)28)26-21(15)27;13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17;1-4-10(3,12)9-8(2)6-5-7-11-9/h3-4,7,10-12,17,29H,8-9H2,1-2H3,(H-,24,28);3-5H,1-2H2,(H2,15,18);1,5-7,12H,2-3H3/p+1.
What are the key properties of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol?
10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol has a molecular weight of 894.75 g/mol, XLogP of 4.05, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;9-fluoro-10-[3-hydroxy-3-(3-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydro-2H-imidazo[1,2-d][1,4]benzoxazepin-4-ium-2-carboxamide;2-(3-methyl-2-pyridinyl)but-3-yn-2-ol is sourced from PubChem (CID 160520317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).