4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate

C28H34Br2N6O4 — CID 69158811

IUPAC4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate
SMILESCC(C)n1nc(Br)c2ccc(NC(=O)OC(C)(C)C)cc2c1=O.CNc1ccc2c(Br)nn(C(C)C)c(=O)c2c1
InChIInChI=1S/C16H20BrN3O3.C12H14BrN3O/c1-9(2)20-14(21)12-8-10(6-7-11(12)13(17)19-20)18-15(22)23-16(3,4)5;1-7(2)16-12(17)10-6-8(14-3)4-5-9(10)11(13)15-16/h6-9H,1-5H3,(H,18,22);4-7,14H,1-3H3
InChIKeyXVDJFSSHOAANQP-UHFFFAOYSA-N
MW678.43 g/mol
LogP6.87
Rot. Bonds4

About 4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate

4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate (PubChem CID 69158811) has the molecular formula C28H34Br2N6O4 and a molecular weight of 678.43 g/mol. Its IUPAC name is 4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate.

Molecular Properties

Compound Name4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate
PubChem CID69158811
Molecular FormulaC28H34Br2N6O4
Molecular Weight678.43 g/mol
Exact Mass676.10
IUPAC Name4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate
SMILESCC(C)n1nc(Br)c2ccc(NC(=O)OC(C)(C)C)cc2c1=O.CNc1ccc2c(Br)nn(C(C)C)c(=O)c2c1
InChIInChI=1S/C16H20BrN3O3.C12H14BrN3O/c1-9(2)20-14(21)12-8-10(6-7-11(12)13(17)19-20)18-15(22)23-16(3,4)5;1-7(2)16-12(17)10-6-8(14-3)4-5-9(10)11(13)15-16/h6-9H,1-5H3,(H,18,22);4-7,14H,1-3H3
InChIKeyXVDJFSSHOAANQP-UHFFFAOYSA-N
XLogP6.87
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.43
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 13007797
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tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate
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tert-butyl N-[3-(difluoromethyl)-1-methylindazol-5-yl]carbamate
CID 171512305
tert-butyl N-(3-methyl-2H-indazol-6-yl)carbamate
CID 57295675
tert-butyl N-(1-methyl-2-oxo-4-pyridinyl)carbamate
CID 91971207
tert-butyl N-(1,3-dimethylindol-5-yl)carbamate
CID 90162227
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(3-bromopyrazolo[1,5-a]pyridin-5-yl)carbamate
CID 90175973
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
potassium trifluoro-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide
CID 74787607

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate?
The IUPAC name of 4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate (CID 69158811) is 4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate.
What is the SMILES notation for 4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate?
The canonical SMILES for 4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate is CC(C)n1nc(Br)c2ccc(NC(=O)OC(C)(C)C)cc2c1=O.CNc1ccc2c(Br)nn(C(C)C)c(=O)c2c1.
What is the InChIKey of 4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate?
The InChIKey is XVDJFSSHOAANQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3.C12H14BrN3O/c1-9(2)20-14(21)12-8-10(6-7-11(12)13(17)19-20)18-15(22)23-16(3,4)5;1-7(2)16-12(17)10-6-8(14-3)4-5-9(10)11(13)15-16/h6-9H,1-5H3,(H,18,22);4-7,14H,1-3H3.
What are the key properties of 4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate?
4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate has a molecular weight of 678.43 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate is sourced from PubChem (CID 69158811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).