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

C37H37F2N7O4 — CID 86683912

IUPAC2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
SMILESCn1cc(-c2cc(F)cc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIInChI=1S/C37H37F2N7O4/c1-37(2,3)24-11-22-16-41-46(36(49)34(22)30(39)13-24)32-15-25(38)14-28(29(32)19-47)23-12-31(35(48)43(4)18-23)42-33-6-5-26(17-40-33)44-7-9-45(10-8-44)27-20-50-21-27/h5-6,11-19,27H,7-10,20-21H2,1-4H3,(H,40,42)
InChIKeyCDOSZUDDNROEAB-UHFFFAOYSA-N
MW681.74 g/mol
LogP4.80
Rot. Bonds7

About 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[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-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde (PubChem CID 86683912) has the molecular formula C37H37F2N7O4 and a molecular weight of 681.74 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[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-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
PubChem CID86683912
Molecular FormulaC37H37F2N7O4
Molecular Weight681.74 g/mol
Exact Mass681.29
IUPAC Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
SMILESCn1cc(-c2cc(F)cc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIInChI=1S/C37H37F2N7O4/c1-37(2,3)24-11-22-16-41-46(36(49)34(22)30(39)13-24)32-15-25(38)14-28(29(32)19-47)23-12-31(35(48)43(4)18-23)42-33-6-5-26(17-40-33)44-7-9-45(10-8-44)27-20-50-21-27/h5-6,11-19,27H,7-10,20-21H2,1-4H3,(H,40,42)
InChIKeyCDOSZUDDNROEAB-UHFFFAOYSA-N
XLogP4.80
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 54.80
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-[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-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde (CID 86683912) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[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-[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-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde is Cn1cc(-c2cc(F)cc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O.
What is the InChIKey of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The InChIKey is CDOSZUDDNROEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N7O4/c1-37(2,3)24-11-22-16-41-46(36(49)34(22)30(39)13-24)32-15-25(38)14-28(29(32)19-47)23-12-31(35(48)43(4)18-23)42-33-6-5-26(17-40-33)44-7-9-45(10-8-44)27-20-50-21-27/h5-6,11-19,27H,7-10,20-21H2,1-4H3,(H,40,42).
What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-fluoro-6-[1-methyl-5-[[5-[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-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde has a molecular weight of 681.74 g/mol, XLogP of 4.80, 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-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 86683912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).