10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C36H33BrF2N6O8 — CID 158445387

IUPAC10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESC#CC1(O)CCOC1.NC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2.NC(=O)c1cn2c(n1)-c1cc(C#CC3(O)CCOC3)c(F)cc1OCC2
InChIInChI=1S/C18H16FN3O4.C12H9BrFN3O2.C6H8O2/c19-13-8-15-12(7-11(13)1-2-18(24)3-5-25-10-18)17-21-14(16(20)23)9-22(17)4-6-26-15;13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17;1-2-6(7)3-4-8-5-6/h7-9,24H,3-6,10H2,(H2,20,23);3-5H,1-2H2,(H2,15,18);1,7H,3-5H2
InChIKeyHDICWOUBYUVALB-UHFFFAOYSA-N
MW795.59 g/mol
LogP2.40
Rot. Bonds2

About 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 158445387) has the molecular formula C36H33BrF2N6O8 and a molecular weight of 795.59 g/mol. Its IUPAC name is 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID158445387
Molecular FormulaC36H33BrF2N6O8
Molecular Weight795.59 g/mol
Exact Mass794.15
IUPAC Name10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESC#CC1(O)CCOC1.NC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2.NC(=O)c1cn2c(n1)-c1cc(C#CC3(O)CCOC3)c(F)cc1OCC2
InChIInChI=1S/C18H16FN3O4.C12H9BrFN3O2.C6H8O2/c19-13-8-15-12(7-11(13)1-2-18(24)3-5-25-10-18)17-21-14(16(20)23)9-22(17)4-6-26-15;13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17;1-2-6(7)3-4-8-5-6/h7-9,24H,3-6,10H2,(H2,20,23);3-5H,1-2H2,(H2,15,18);1,7H,3-5H2
InChIKeyHDICWOUBYUVALB-UHFFFAOYSA-N
XLogP2.40
TPSA199.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.59
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane)
CID 157318410
10-bromo-9-fluoro-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
CID 160528366
10-[4-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71715105
9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71715283
10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71714727
9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 86693220
10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 123427289
9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 86693207
9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 86693210
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
10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71714694
10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid
CID 86693165

Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 158445387) is 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is C#CC1(O)CCOC1.NC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2.NC(=O)c1cn2c(n1)-c1cc(C#CC3(O)CCOC3)c(F)cc1OCC2.
What is the InChIKey of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is HDICWOUBYUVALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4.C12H9BrFN3O2.C6H8O2/c19-13-8-15-12(7-11(13)1-2-18(24)3-5-25-10-18)17-21-14(16(20)23)9-22(17)4-6-26-15;13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17;1-2-6(7)3-4-8-5-6/h7-9,24H,3-6,10H2,(H2,20,23);3-5H,1-2H2,(H2,15,18);1,7H,3-5H2.
What are the key properties of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 795.59 g/mol, XLogP of 2.40, 2 rotatable bonds, 4 hydrogen bond donors, and 12 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;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 158445387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).