5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol

C21H21FN2O4 — CID 169219558

IUPAC5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol
SMILESCO.O=Cc1cc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)ccc1F
InChIInChI=1S/C20H17FN2O3.CH4O/c21-18-7-4-12(8-13(18)11-24)9-19-17-10-15(26-14-2-1-3-14)5-6-16(17)20(25)23-22-19;1-2/h4-8,10-11,14H,1-3,9H2,(H,23,25);2H,1H3
InChIKeyLNTFGXJBGVWQOI-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.01
Rot. Bonds5

About 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol

5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol (PubChem CID 169219558) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol.

Molecular Properties

Compound Name5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol
PubChem CID169219558
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol
SMILESCO.O=Cc1cc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)ccc1F
InChIInChI=1S/C20H17FN2O3.CH4O/c21-18-7-4-12(8-13(18)11-24)9-19-17-10-15(26-14-2-1-3-14)5-6-16(17)20(25)23-22-19;1-2/h4-8,10-11,14H,1-3,9H2,(H,23,25);2H,1H3
InChIKeyLNTFGXJBGVWQOI-UHFFFAOYSA-N
XLogP3.01
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane
CID 169219769
N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide
CID 169219747
4-[[3-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carbonyl)-4-fluorophenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one
CID 169220259
6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 169219592
ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol
CID 145385826
6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile
CID 169220373
6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane
CID 169220024
6-[4-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220417
6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile
CID 169220006
6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile
CID 169219630
methyl 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxylate
CID 169219975
6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219809

Frequently Asked Questions

What is the IUPAC name of 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol?
The IUPAC name of 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol (CID 169219558) is 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol.
What is the SMILES notation for 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol?
The canonical SMILES for 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol is CO.O=Cc1cc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)ccc1F.
What is the InChIKey of 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol?
The InChIKey is LNTFGXJBGVWQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3.CH4O/c21-18-7-4-12(8-13(18)11-24)9-19-17-10-15(26-14-2-1-3-14)5-6-16(17)20(25)23-22-19;1-2/h4-8,10-11,14H,1-3,9H2,(H,23,25);2H,1H3.
What are the key properties of 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol?
5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol has a molecular weight of 384.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol is sourced from PubChem (CID 169219558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).