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

C27H26FN3O3 — CID 157040236

IUPACtert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C27H26FN3O3/c1-27(2,3)34-26(33)29-16-18-8-12-20(13-9-18)24-22-6-4-5-7-23(22)25(32)31(30-24)17-19-10-14-21(28)15-11-19/h4-15H,16-17H2,1-3H3,(H,29,33)
InChIKeyLRGXEWNAFSBOLB-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.28
Rot. Bonds5

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

tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate (PubChem CID 157040236) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate
PubChem CID157040236
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Nametert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C27H26FN3O3/c1-27(2,3)34-26(33)29-16-18-8-12-20(13-9-18)24-22-6-4-5-7-23(22)25(32)31(30-24)17-19-10-14-21(28)15-11-19/h4-15H,16-17H2,1-3H3,(H,29,33)
InChIKeyLRGXEWNAFSBOLB-UHFFFAOYSA-N
XLogP5.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]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-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
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tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
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3-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)thieno[3,4-d]pyridazin-4-one
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tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
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N-[(4-fluorophenyl)methyl]-2-(3-phenylindazol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate (CID 157040236) is tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate?
The InChIKey is LRGXEWNAFSBOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-27(2,3)34-26(33)29-16-18-8-12-20(13-9-18)24-22-6-4-5-7-23(22)25(32)31(30-24)17-19-10-14-21(28)15-11-19/h4-15H,16-17H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate has a molecular weight of 459.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 157040236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).