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

C39H41F2N7O4 — CID 86683923

IUPAC2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde
SMILESC[C@@H]1CN(c2ccc(Nc3cc(-c4cc(F)cc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1
InChIInChI=1S/C39H41F2N7O4/c1-22-17-47(29-20-52-21-29)23(2)16-46(22)28-7-8-35(42-15-28)44-33-10-25(18-45(6)37(33)50)30-12-27(40)13-34(31(30)19-49)48-38(51)36-24(14-43-48)9-26(11-32(36)41)39(3,4)5/h7-15,18-19,22-23,29H,16-17,20-21H2,1-6H3,(H,42,44)/t22-,23+/m0/s1
InChIKeyIPWWSINEXWSXFB-XZOQPEGZSA-N
MW709.80 g/mol
LogP5.58
Rot. Bonds7

About 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S,5R)-2,5-dimethyl-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,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde (PubChem CID 86683923) 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,5R)-2,5-dimethyl-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,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde
PubChem CID86683923
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,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde
SMILESC[C@@H]1CN(c2ccc(Nc3cc(-c4cc(F)cc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1
InChIInChI=1S/C39H41F2N7O4/c1-22-17-47(29-20-52-21-29)23(2)16-46(22)28-7-8-35(42-15-28)44-33-10-25(18-45(6)37(33)50)30-12-27(40)13-34(31(30)19-49)48-38(51)36-24(14-43-48)9-26(11-32(36)41)39(3,4)5/h7-15,18-19,22-23,29H,16-17,20-21H2,1-6H3,(H,42,44)/t22-,23+/m0/s1
InChIKeyIPWWSINEXWSXFB-XZOQPEGZSA-N
XLogP5.58
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S,5R)-2,5-dimethyl-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,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde (CID 86683923) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S,5R)-2,5-dimethyl-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,5R)-2,5-dimethyl-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,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde is C[C@@H]1CN(c2ccc(Nc3cc(-c4cc(F)cc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1.
What is the InChIKey of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde?
The InChIKey is IPWWSINEXWSXFB-XZOQPEGZSA-N. The full InChI is InChI=1S/C39H41F2N7O4/c1-22-17-47(29-20-52-21-29)23(2)16-46(22)28-7-8-35(42-15-28)44-33-10-25(18-45(6)37(33)50)30-12-27(40)13-34(31(30)19-49)48-38(51)36-24(14-43-48)9-26(11-32(36)41)39(3,4)5/h7-15,18-19,22-23,29H,16-17,20-21H2,1-6H3,(H,42,44)/t22-,23+/m0/s1.
What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(2S,5R)-2,5-dimethyl-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,5R)-2,5-dimethyl-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, 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)-6-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluorobenzaldehyde is sourced from PubChem (CID 86683923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).