tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

C26H31FN4O4 — CID 155723297

IUPACtert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)(C)OC=O.CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C21H21FN4O2.C5H10O2/c1-25-8-10-26(11-9-25)21(28)17-12-14(6-7-18(17)22)13-19-15-4-2-3-5-16(15)20(27)24-23-19;1-5(2,3)7-4-6/h2-7,12H,8-11,13H2,1H3,(H,24,27);4H,1-3H3
InChIKeyDEJSRXPFBWOZFH-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155723297) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Nametert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID155723297
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Nametert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)(C)OC=O.CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C21H21FN4O2.C5H10O2/c1-25-8-10-26(11-9-25)21(28)17-12-14(6-7-18(17)22)13-19-15-4-2-3-5-16(15)20(27)24-23-19;1-5(2,3)7-4-6/h2-7,12H,8-11,13H2,1H3,(H,24,27);4H,1-3H3
InChIKeyDEJSRXPFBWOZFH-UHFFFAOYSA-N
XLogP3.00
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate;ethane;(3Z)-hexa-1,3,5-triene
CID 145396312
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 176581489
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate
CID 176578546
4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56651314
4-[[4-fluoro-3-[4-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 70255977
tert-butyl N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 155516995

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 155723297) is tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is CC(C)(C)OC=O.CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is DEJSRXPFBWOZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2.C5H10O2/c1-25-8-10-26(11-9-25)21(28)17-12-14(6-7-18(17)22)13-19-15-4-2-3-5-16(15)20(27)24-23-19;1-5(2,3)7-4-6/h2-7,12H,8-11,13H2,1H3,(H,24,27);4H,1-3H3.
What are the key properties of tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 482.56 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 155723297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).