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Tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate

C22H25N3O4 — CID 157040088

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
SMILESCOc1ccc2c(=O)n(C)nc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c2c1
InChIInChI=1S/C22H25N3O4/c1-22(2,3)29-21(27)23-13-14-6-8-15(9-7-14)19-18-12-16(28-5)10-11-17(18)20(26)25(4)24-19/h6-12H,13H2,1-5H3,(H,23,27)
InChIKeyIKDHEGAJXLUGGM-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.63
Rot. Bonds4

About Tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate

Tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate (PubChem CID 157040088) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
PubChem CID157040088
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nametert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
SMILESCOc1ccc2c(=O)n(C)nc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c2c1
InChIInChI=1S/C22H25N3O4/c1-22(2,3)29-21(27)23-13-14-6-8-15(9-7-14)19-18-12-16(28-5)10-11-17(18)20(26)25(4)24-19/h6-12H,13H2,1-5H3,(H,23,27)
InChIKeyIKDHEGAJXLUGGM-UHFFFAOYSA-N
XLogP3.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate?
The IUPAC name of Tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate (CID 157040088) is tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate.
What is the SMILES notation for Tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate?
The canonical SMILES for Tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate is COc1ccc2c(=O)n(C)nc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c2c1.
What is the InChIKey of Tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate?
The InChIKey is IKDHEGAJXLUGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-22(2,3)29-21(27)23-13-14-6-8-15(9-7-14)19-18-12-16(28-5)10-11-17(18)20(26)25(4)24-19/h6-12H,13H2,1-5H3,(H,23,27).
What are the key properties of Tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate?
Tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 3.63, 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-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 157040088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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