tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate

C19H19N3O3 — CID 157040003

IUPACtert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C19H19N3O3/c1-19(2,3)25-18(24)20-13-8-6-7-12(11-13)16-14-9-4-5-10-15(14)17(23)22-21-16/h4-11H,1-3H3,(H,20,24)(H,22,23)
InChIKeyYRHQWNYCDDDDIW-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate

tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate (PubChem CID 157040003) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
PubChem CID157040003
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Nametert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C19H19N3O3/c1-19(2,3)25-18(24)20-13-8-6-7-12(11-13)16-14-9-4-5-10-15(14)17(23)22-21-16/h4-11H,1-3H3,(H,20,24)(H,22,23)
InChIKeyYRHQWNYCDDDDIW-UHFFFAOYSA-N
XLogP3.94
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate
CID 159759643
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-propoxyacetamide
CID 142008536
5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435
tert-butyl N-(3-pyridin-2-ylphenyl)carbamate
CID 53419021
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 23449590
4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate
CID 157405008
7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
CID 157040041
tert-butyl N-(3-thiophen-3-ylphenyl)carbamate
CID 7176355
tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate
CID 91401379

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate (CID 157040003) is tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate?
The InChIKey is YRHQWNYCDDDDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-19(2,3)25-18(24)20-13-8-6-7-12(11-13)16-14-9-4-5-10-15(14)17(23)22-21-16/h4-11H,1-3H3,(H,20,24)(H,22,23).
What are the key properties of tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate?
tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate has a molecular weight of 337.38 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate is sourced from PubChem (CID 157040003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).