tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate

C15H19N3O3 — CID 71779480

IUPACtert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
SMILESCn1nc(CNC(=O)OC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)16-9-12-10-7-5-6-8-11(10)13(19)18(4)17-12/h5-8H,9H2,1-4H3,(H,16,20)
InChIKeyLRNGFJXIUYWHNM-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate

tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate (PubChem CID 71779480) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
PubChem CID71779480
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Nametert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
SMILESCn1nc(CNC(=O)OC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)16-9-12-10-7-5-6-8-11(10)13(19)18(4)17-12/h5-8H,9H2,1-4H3,(H,16,20)
InChIKeyLRNGFJXIUYWHNM-UHFFFAOYSA-N
XLogP1.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
CID 121049046
1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(2-phenoxyethyl)urea
CID 90489843
2-(4-chlorophenoxy)-2-methyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]propanamide
CID 166280535
N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-2-(2-methylphenoxy)acetamide
CID 90489979
tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
CID 157040088
N-[(3-methyl-4-oxophthalazin-1-yl)methyl]naphthalene-2-carboxamide
CID 90489965
1-(4-fluorophenyl)-3-[(3-methyl-4-oxophthalazin-1-yl)methyl]urea
CID 90490062
tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
CID 175824331
2,3-dimethoxy-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90489934
5-bromo-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]furan-2-carboxamide
CID 90490004
1-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[(3-methyl-4-oxophthalazin-1-yl)methyl]urea
CID 167961587
4-ethyl-2-methylphthalazin-1-one
CID 58923354

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate (CID 71779480) is tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate is Cn1nc(CNC(=O)OC(C)(C)C)c2ccccc2c1=O.
What is the InChIKey of tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate?
The InChIKey is LRNGFJXIUYWHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)16-9-12-10-7-5-6-8-11(10)13(19)18(4)17-12/h5-8H,9H2,1-4H3,(H,16,20).
What are the key properties of tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate?
tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate has a molecular weight of 289.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate is sourced from PubChem (CID 71779480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).