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

C39H41F2N7O4 — CID 86683930

IUPAC2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde
SMILESCC[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/C39H41F2N7O4/c1-6-27-19-46(29-21-52-22-29)9-10-47(27)28-7-8-35(42-17-28)44-33-12-24(18-45(5)37(33)50)30-14-26(40)15-34(31(30)20-49)48-38(51)36-23(16-43-48)11-25(13-32(36)41)39(2,3)4/h7-8,11-18,20,27,29H,6,9-10,19,21-22H2,1-5H3,(H,42,44)/t27-/m0/s1
InChIKeyLADIMCBGJULQRX-MHZLTWQESA-N
MW709.80 g/mol
LogP5.58
Rot. Bonds8

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

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde (PubChem CID 86683930) has the molecular formula C39H41F2N7O4 and a molecular weight of 709.80 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde
PubChem CID86683930
Molecular FormulaC39H41F2N7O4
Molecular Weight709.80 g/mol
Exact Mass709.32
IUPAC Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde
SMILESCC[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/C39H41F2N7O4/c1-6-27-19-46(29-21-52-22-29)9-10-47(27)28-7-8-35(42-17-28)44-33-12-24(18-45(5)37(33)50)30-14-26(40)15-34(31(30)20-49)48-38(51)36-23(16-43-48)11-25(13-32(36)41)39(2,3)4/h7-8,11-18,20,27,29H,6,9-10,19,21-22H2,1-5H3,(H,42,44)/t27-/m0/s1
InChIKeyLADIMCBGJULQRX-MHZLTWQESA-N
XLogP5.58
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.80
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde with MolForge

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Related Compounds

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CID 46894109
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CID 24901165
CID 24901165
CID 44554064
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CID 46908221
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CID 86280660
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CID 86342683

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde?
The IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde (CID 86683930) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde.
What is the SMILES notation for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde?
The canonical SMILES for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde is CC[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)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde?
The InChIKey is LADIMCBGJULQRX-MHZLTWQESA-N. The full InChI is InChI=1S/C39H41F2N7O4/c1-6-27-19-46(29-21-52-22-29)9-10-47(27)28-7-8-35(42-17-28)44-33-12-24(18-45(5)37(33)50)30-14-26(40)15-34(31(30)20-49)48-38(51)36-23(16-43-48)11-25(13-32(36)41)39(2,3)4/h7-8,11-18,20,27,29H,6,9-10,19,21-22H2,1-5H3,(H,42,44)/t27-/m0/s1.
What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde?
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde has a molecular weight of 709.80 g/mol, XLogP of 5.58, 8 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)-6-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde is sourced from PubChem (CID 86683930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).