tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate

C14H15BrClN3O3 — CID 165123298

IUPACtert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1n[nH]c(=O)c2c(Cl)cc(Br)cc12
InChIInChI=1S/C14H15BrClN3O3/c1-14(2,3)22-13(21)17-6-10-8-4-7(15)5-9(16)11(8)12(20)19-18-10/h4-5H,6H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyDMWYUDYRLLJHTA-UHFFFAOYSA-N
MW388.65 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate

tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate (PubChem CID 165123298) has the molecular formula C14H15BrClN3O3 and a molecular weight of 388.65 g/mol. Its IUPAC name is tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate
PubChem CID165123298
Molecular FormulaC14H15BrClN3O3
Molecular Weight388.65 g/mol
Exact Mass387.00
IUPAC Nametert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1n[nH]c(=O)c2c(Cl)cc(Br)cc12
InChIInChI=1S/C14H15BrClN3O3/c1-14(2,3)22-13(21)17-6-10-8-4-7(15)5-9(16)11(8)12(20)19-18-10/h4-5H,6H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyDMWYUDYRLLJHTA-UHFFFAOYSA-N
XLogP3.36
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.65
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
CID 156656197
tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate
CID 169128766
tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate
CID 170760394
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297
tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate
CID 170760116
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
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3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
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tert-butyl N-[[7-[1-methyl-5-(2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)pyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
CID 176900426
tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate
CID 163600109
tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate
CID 170427888
tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
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tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
CID 71779480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate (CID 165123298) is tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1n[nH]c(=O)c2c(Cl)cc(Br)cc12.
What is the InChIKey of tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate?
The InChIKey is DMWYUDYRLLJHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O3/c1-14(2,3)22-13(21)17-6-10-8-4-7(15)5-9(16)11(8)12(20)19-18-10/h4-5H,6H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate?
tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate has a molecular weight of 388.65 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate is sourced from PubChem (CID 165123298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).