9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide

C14H13BrN4O3 — CID 86693336

IUPAC9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide
SMILESCNC(=O)c1c(C(N)=O)nn2c1CCOc1ccc(Br)cc1-2
InChIInChI=1S/C14H13BrN4O3/c1-17-14(21)11-8-4-5-22-10-3-2-7(15)6-9(10)19(8)18-12(11)13(16)20/h2-3,6H,4-5H2,1H3,(H2,16,20)(H,17,21)
InChIKeyOIBXDEYQAMSTJJ-UHFFFAOYSA-N
MW365.19 g/mol
LogP1.03
Rot. Bonds2

About 9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide

9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide (PubChem CID 86693336) has the molecular formula C14H13BrN4O3 and a molecular weight of 365.19 g/mol. Its IUPAC name is 9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide.

Molecular Properties

Compound Name9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide
PubChem CID86693336
Molecular FormulaC14H13BrN4O3
Molecular Weight365.19 g/mol
Exact Mass364.02
IUPAC Name9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide
SMILESCNC(=O)c1c(C(N)=O)nn2c1CCOc1ccc(Br)cc1-2
InChIInChI=1S/C14H13BrN4O3/c1-17-14(21)11-8-4-5-22-10-3-2-7(15)6-9(10)19(8)18-12(11)13(16)20/h2-3,6H,4-5H2,1H3,(H2,16,20)(H,17,21)
InChIKeyOIBXDEYQAMSTJJ-UHFFFAOYSA-N
XLogP1.03
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(hydroxymethyl)-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
CID 123669806
8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid
CID 86652301
methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 22990005
10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 86693191
5-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxybenzamide
CID 38558716
1-(2-amino-4-bromophenyl)-N-methylpyrazole-3-carboxamide
CID 64782639
6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84641701
4-bromo-2-(3,5-dimethylpyrazol-1-yl)benzamide
CID 114907640
9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
CID 82252608
5-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 114032365
3-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyridazine-4-carboxamide
CID 83572416
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 122238839

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide?
The IUPAC name of 9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide (CID 86693336) is 9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide.
What is the SMILES notation for 9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide?
The canonical SMILES for 9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide is CNC(=O)c1c(C(N)=O)nn2c1CCOc1ccc(Br)cc1-2.
What is the InChIKey of 9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide?
The InChIKey is OIBXDEYQAMSTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O3/c1-17-14(21)11-8-4-5-22-10-3-2-7(15)6-9(10)19(8)18-12(11)13(16)20/h2-3,6H,4-5H2,1H3,(H2,16,20)(H,17,21).
What are the key properties of 9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide?
9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide has a molecular weight of 365.19 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide is sourced from PubChem (CID 86693336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).