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

C35H34FN7O5 — CID 86684010

IUPAC2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3S)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
SMILESC[C@H]1COCCN1C(=O)c1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C35H34FN7O5/c1-20-19-48-11-10-42(20)32(45)21-6-7-29(38-15-21)40-28-13-23(17-41(5)33(28)46)25-8-9-37-31(26(25)18-44)43-34(47)30-22(16-39-43)12-24(14-27(30)36)35(2,3)4/h6-9,12-18,20H,10-11,19H2,1-5H3,(H,38,40)/t20-/m0/s1
InChIKeyJJMOFYXLDGZFSP-FQEVSTJZSA-N
MW651.70 g/mol
LogP4.39
Rot. Bonds6

About 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3S)-3-methylmorpholine-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-[(3S)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (PubChem CID 86684010) has the molecular formula C35H34FN7O5 and a molecular weight of 651.70 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3S)-3-methylmorpholine-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-[(3S)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
PubChem CID86684010
Molecular FormulaC35H34FN7O5
Molecular Weight651.70 g/mol
Exact Mass651.26
IUPAC Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3S)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
SMILESC[C@H]1COCCN1C(=O)c1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C35H34FN7O5/c1-20-19-48-11-10-42(20)32(45)21-6-7-29(38-15-21)40-28-13-23(17-41(5)33(28)46)25-8-9-37-31(26(25)18-44)43-34(47)30-22(16-39-43)12-24(14-27(30)36)35(2,3)4/h6-9,12-18,20H,10-11,19H2,1-5H3,(H,38,40)/t20-/m0/s1
InChIKeyJJMOFYXLDGZFSP-FQEVSTJZSA-N
XLogP4.39
TPSA141.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 54.39
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-[(3S)-3-methylmorpholine-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-[(3S)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (CID 86684010) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3S)-3-methylmorpholine-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-[(3S)-3-methylmorpholine-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-[(3S)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is C[C@H]1COCCN1C(=O)c1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1.
What is the InChIKey of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3S)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The InChIKey is JJMOFYXLDGZFSP-FQEVSTJZSA-N. The full InChI is InChI=1S/C35H34FN7O5/c1-20-19-48-11-10-42(20)32(45)21-6-7-29(38-15-21)40-28-13-23(17-41(5)33(28)46)25-8-9-37-31(26(25)18-44)43-34(47)30-22(16-39-43)12-24(14-27(30)36)35(2,3)4/h6-9,12-18,20H,10-11,19H2,1-5H3,(H,38,40)/t20-/m0/s1.
What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3S)-3-methylmorpholine-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-[(3S)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde has a molecular weight of 651.70 g/mol, XLogP of 4.39, 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-[(3S)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 86684010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).