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

C34H32FN7O5 — CID 86676933

IUPAC2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
SMILESCn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H32FN7O5/c1-34(2,3)23-13-21-17-38-42(33(46)29(21)26(35)15-23)30-25(19-43)24(7-8-36-30)22-14-27(32(45)40(4)18-22)39-28-6-5-20(16-37-28)31(44)41-9-11-47-12-10-41/h5-8,13-19H,9-12H2,1-4H3,(H,37,39)
InChIKeyOTZLRQVCXZNAPA-UHFFFAOYSA-N
MW637.67 g/mol
LogP4.01
Rot. Bonds6

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

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (PubChem CID 86676933) has the molecular formula C34H32FN7O5 and a molecular weight of 637.67 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
PubChem CID86676933
Molecular FormulaC34H32FN7O5
Molecular Weight637.67 g/mol
Exact Mass637.24
IUPAC Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
SMILESCn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H32FN7O5/c1-34(2,3)23-13-21-17-38-42(33(46)29(21)26(35)15-23)30-25(19-43)24(7-8-36-30)22-14-27(32(45)40(4)18-22)39-28-6-5-20(16-37-28)31(44)41-9-11-47-12-10-41/h5-8,13-19H,9-12H2,1-4H3,(H,37,39)
InChIKeyOTZLRQVCXZNAPA-UHFFFAOYSA-N
XLogP4.01
TPSA141.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (CID 86676933) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is Cn1cc(-c2ccnc(-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)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The InChIKey is OTZLRQVCXZNAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O5/c1-34(2,3)23-13-21-17-38-42(33(46)29(21)26(35)15-23)30-25(19-43)24(7-8-36-30)22-14-27(32(45)40(4)18-22)39-28-6-5-20(16-37-28)31(44)41-9-11-47-12-10-41/h5-8,13-19H,9-12H2,1-4H3,(H,37,39).
What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde has a molecular weight of 637.67 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 86676933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).