tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate

C20H19BrFN3O3 — CID 15669764

IUPACtert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ncccc12
InChIInChI=1S/C20H19BrFN3O3/c1-20(2,3)28-17(26)10-16-14-5-4-8-23-18(14)19(27)25(24-16)11-12-6-7-13(21)9-15(12)22/h4-9H,10-11H2,1-3H3
InChIKeySEFMNULHAIHBTP-UHFFFAOYSA-N
MW448.29 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate

tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate (PubChem CID 15669764) has the molecular formula C20H19BrFN3O3 and a molecular weight of 448.29 g/mol. Its IUPAC name is tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate
PubChem CID15669764
Molecular FormulaC20H19BrFN3O3
Molecular Weight448.29 g/mol
Exact Mass447.06
IUPAC Nametert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ncccc12
InChIInChI=1S/C20H19BrFN3O3/c1-20(2,3)28-17(26)10-16-14-5-4-8-23-18(14)19(27)25(24-16)11-12-6-7-13(21)9-15(12)22/h4-9H,10-11H2,1-3H3
InChIKeySEFMNULHAIHBTP-UHFFFAOYSA-N
XLogP3.63
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate with MolForge

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Related Compounds

ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate
CID 54189022
7-[(4-bromo-2-fluorophenyl)methyl]pyrido[2,3-d]pyridazin-8-one
CID 173345182
2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
CID 45140509
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66413713
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
CID 11134548
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
CID 133061246
2-[(4-bromo-2-fluorophenyl)methyl]pyridin-3-ol
CID 57265837
2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid
CID 57101271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate?
The IUPAC name of tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate (CID 15669764) is tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate is CC(C)(C)OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ncccc12.
What is the InChIKey of tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate?
The InChIKey is SEFMNULHAIHBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O3/c1-20(2,3)28-17(26)10-16-14-5-4-8-23-18(14)19(27)25(24-16)11-12-6-7-13(21)9-15(12)22/h4-9H,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate?
tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate has a molecular weight of 448.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate is sourced from PubChem (CID 15669764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).