tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate

C17H19N3O3 — CID 121049046

IUPACtert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
SMILESC#CCn1nc(CNC(=O)OC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H19N3O3/c1-5-10-20-15(21)13-9-7-6-8-12(13)14(19-20)11-18-16(22)23-17(2,3)4/h1,6-9H,10-11H2,2-4H3,(H,18,22)
InChIKeyQWUJZWIQUBLZAV-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.05
Rot. Bonds3

About tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate

tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate (PubChem CID 121049046) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
PubChem CID121049046
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nametert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
SMILESC#CCn1nc(CNC(=O)OC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H19N3O3/c1-5-10-20-15(21)13-9-7-6-8-12(13)14(19-20)11-18-16(22)23-17(2,3)4/h1,6-9H,10-11H2,2-4H3,(H,18,22)
InChIKeyQWUJZWIQUBLZAV-UHFFFAOYSA-N
XLogP2.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
CID 71779480
1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121048770
1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121049060
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121049017
tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
CID 175824331
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048785
tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate
CID 157040236
ethyl N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]carbamate
CID 121049296
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[(3-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
CID 175381261
tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate
CID 138461102
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-methylpropanamide
CID 121048510

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate (CID 121049046) is tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate is C#CCn1nc(CNC(=O)OC(C)(C)C)c2ccccc2c1=O.
What is the InChIKey of tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate?
The InChIKey is QWUJZWIQUBLZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-5-10-20-15(21)13-9-7-6-8-12(13)14(19-20)11-18-16(22)23-17(2,3)4/h1,6-9H,10-11H2,2-4H3,(H,18,22).
What are the key properties of tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate?
tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate has a molecular weight of 313.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate is sourced from PubChem (CID 121049046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).