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

C21H23N3O4 — CID 175824331

IUPACtert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
SMILESCOn1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O4/c1-21(2,3)28-20(26)22-13-14-9-11-15(12-10-14)18-16-7-5-6-8-17(16)19(25)24(23-18)27-4/h5-12H,13H2,1-4H3,(H,22,26)
InChIKeyJJONWSUDTJPMKS-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.15
Rot. Bonds4

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

tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate (PubChem CID 175824331) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
PubChem CID175824331
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nametert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
SMILESCOn1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O4/c1-21(2,3)28-20(26)22-13-14-9-11-15(12-10-14)18-16-7-5-6-8-17(16)19(25)24(23-18)27-4/h5-12H,13H2,1-4H3,(H,22,26)
InChIKeyJJONWSUDTJPMKS-UHFFFAOYSA-N
XLogP3.15
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate
CID 157040236
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tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
CID 71779480
tert-butyl N-[[4-(3-methoxy-2-pyridinyl)phenyl]methyl]carbamate
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tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
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tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
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tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[[4-(8-iodo-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate
CID 58524660
tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90439618
tert-butyl N-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]carbamate
CID 139028210
tert-butyl N-[[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]methyl]carbamate
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tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate (CID 175824331) is tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate is COn1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)c2ccccc2c1=O.
What is the InChIKey of tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate?
The InChIKey is JJONWSUDTJPMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-21(2,3)28-20(26)22-13-14-9-11-15(12-10-14)18-16-7-5-6-8-17(16)19(25)24(23-18)27-4/h5-12H,13H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate has a molecular weight of 381.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 175824331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).