2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde

C35H33FN6O5 — CID 59473809

IUPAC2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C35H33FN6O5/c1-35(2,3)24-14-22-18-38-42(34(46)31(22)27(36)16-24)29-7-5-6-25(26(29)20-43)23-15-28(33(45)40(4)19-23)39-30-9-8-21(17-37-30)32(44)41-10-12-47-13-11-41/h5-9,14-20H,10-13H2,1-4H3,(H,37,39)
InChIKeyKLKWJIJUGYZZGW-UHFFFAOYSA-N
MW636.68 g/mol
LogP4.61
Rot. Bonds6

About 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde (PubChem CID 59473809) has the molecular formula C35H33FN6O5 and a molecular weight of 636.68 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
PubChem CID59473809
Molecular FormulaC35H33FN6O5
Molecular Weight636.68 g/mol
Exact Mass636.25
IUPAC Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C35H33FN6O5/c1-35(2,3)24-14-22-18-38-42(34(46)31(22)27(36)16-24)29-7-5-6-25(26(29)20-43)23-15-28(33(45)40(4)19-23)39-30-9-8-21(17-37-30)32(44)41-10-12-47-13-11-41/h5-9,14-20H,10-13H2,1-4H3,(H,37,39)
InChIKeyKLKWJIJUGYZZGW-UHFFFAOYSA-N
XLogP4.61
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.68
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde (CID 59473809) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde.
What is the SMILES notation for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The canonical SMILES for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The InChIKey is KLKWJIJUGYZZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O5/c1-35(2,3)24-14-22-18-38-42(34(46)31(22)27(36)16-24)29-7-5-6-25(26(29)20-43)23-15-28(33(45)40(4)19-23)39-30-9-8-21(17-37-30)32(44)41-10-12-47-13-11-41/h5-9,14-20H,10-13H2,1-4H3,(H,37,39).
What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde has a molecular weight of 636.68 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 59473809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).