3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one

C42H32F2N8O4 — CID 170412072

IUPAC3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one
SMILESCOc1ccc2c(c1)c1cnn(Cc3cc(Cn4c5ccc(Oc6cccc(F)n6)cc5c5cnn(Cc6ccccc6F)c(=O)c54)cc(C)n3)c(=O)c1n2C
InChIInChI=1S/C42H32F2N8O4/c1-24-15-25(16-27(47-24)23-52-41(53)39-32(19-46-52)30-17-28(55-3)11-13-35(30)49(39)2)21-50-36-14-12-29(56-38-10-6-9-37(44)48-38)18-31(36)33-20-45-51(42(54)40(33)50)22-26-7-4-5-8-34(26)43/h4-20H,21-23H2,1-3H3
InChIKeyFSNFVXOCKRHUIG-UHFFFAOYSA-N
MW750.77 g/mol
LogP6.88
Rot. Bonds9

About 3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one

3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one (PubChem CID 170412072) has the molecular formula C42H32F2N8O4 and a molecular weight of 750.77 g/mol. Its IUPAC name is 3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one
PubChem CID170412072
Molecular FormulaC42H32F2N8O4
Molecular Weight750.77 g/mol
Exact Mass750.25
IUPAC Name3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one
SMILESCOc1ccc2c(c1)c1cnn(Cc3cc(Cn4c5ccc(Oc6cccc(F)n6)cc5c5cnn(Cc6ccccc6F)c(=O)c54)cc(C)n3)c(=O)c1n2C
InChIInChI=1S/C42H32F2N8O4/c1-24-15-25(16-27(47-24)23-52-41(53)39-32(19-46-52)30-17-28(55-3)11-13-35(30)49(39)2)21-50-36-14-12-29(56-38-10-6-9-37(44)48-38)18-31(36)33-20-45-51(42(54)40(33)50)22-26-7-4-5-8-34(26)43/h4-20H,21-23H2,1-3H3
InChIKeyFSNFVXOCKRHUIG-UHFFFAOYSA-N
XLogP6.88
TPSA123.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.77
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one (CID 170412072) is 3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one is COc1ccc2c(c1)c1cnn(Cc3cc(Cn4c5ccc(Oc6cccc(F)n6)cc5c5cnn(Cc6ccccc6F)c(=O)c54)cc(C)n3)c(=O)c1n2C.
What is the InChIKey of 3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one?
The InChIKey is FSNFVXOCKRHUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32F2N8O4/c1-24-15-25(16-27(47-24)23-52-41(53)39-32(19-46-52)30-17-28(55-3)11-13-35(30)49(39)2)21-50-36-14-12-29(56-38-10-6-9-37(44)48-38)18-31(36)33-20-45-51(42(54)40(33)50)22-26-7-4-5-8-34(26)43/h4-20H,21-23H2,1-3H3.
What are the key properties of 3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one?
3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one has a molecular weight of 750.77 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 170412072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).