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

C38H39F2N7O4 — CID 86683921

IUPAC2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
SMILESC[C@@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C38H39F2N7O4/c1-22-17-45(28-20-51-21-28)8-9-46(22)27-6-7-34(41-16-27)43-32-11-24(18-44(5)36(32)49)29-13-26(39)14-33(30(29)19-48)47-37(50)35-23(15-42-47)10-25(12-31(35)40)38(2,3)4/h6-7,10-16,18-19,22,28H,8-9,17,20-21H2,1-5H3,(H,41,43)/t22-/m1/s1
InChIKeyJOQLXFMTWOMPDE-JOCHJYFZSA-N
MW695.77 g/mol
LogP5.19
Rot. Bonds7

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

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde (PubChem CID 86683921) has the molecular formula C38H39F2N7O4 and a molecular weight of 695.77 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
PubChem CID86683921
Molecular FormulaC38H39F2N7O4
Molecular Weight695.77 g/mol
Exact Mass695.30
IUPAC Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
SMILESC[C@@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C38H39F2N7O4/c1-22-17-45(28-20-51-21-28)8-9-46(22)27-6-7-34(41-16-27)43-32-11-24(18-44(5)36(32)49)29-13-26(39)14-33(30(29)19-48)47-37(50)35-23(15-42-47)10-25(12-31(35)40)38(2,3)4/h6-7,10-16,18-19,22,28H,8-9,17,20-21H2,1-5H3,(H,41,43)/t22-/m1/s1
InChIKeyJOQLXFMTWOMPDE-JOCHJYFZSA-N
XLogP5.19
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 55.19
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-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde (CID 86683921) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde.
What is the SMILES notation for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The canonical SMILES for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde is C[C@@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(-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-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The InChIKey is JOQLXFMTWOMPDE-JOCHJYFZSA-N. The full InChI is InChI=1S/C38H39F2N7O4/c1-22-17-45(28-20-51-21-28)8-9-46(22)27-6-7-34(41-16-27)43-32-11-24(18-44(5)36(32)49)29-13-26(39)14-33(30(29)19-48)47-37(50)35-23(15-42-47)10-25(12-31(35)40)38(2,3)4/h6-7,10-16,18-19,22,28H,8-9,17,20-21H2,1-5H3,(H,41,43)/t22-/m1/s1.
What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde has a molecular weight of 695.77 g/mol, XLogP of 5.19, 7 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-fluoro-6-[1-methyl-5-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 86683921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).