2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C23H16Cl2FN5O4 — CID 167477346

IUPAC2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc(F)c2[nH]c3c(c12)C(C)COC3
InChIInChI=1S/C23H16Cl2FN5O4/c1-9-7-34-8-16-18(9)19-10(2)17(5-14(26)20(19)28-16)35-21-12(24)3-11(4-13(21)25)31-23(33)29-22(32)15(6-27)30-31/h3-5,9,28H,7-8H2,1-2H3,(H,29,32,33)
InChIKeyHXTNIKKPFHFGSN-UHFFFAOYSA-N
MW516.32 g/mol
LogP4.45
Rot. Bonds3

About 2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167477346) has the molecular formula C23H16Cl2FN5O4 and a molecular weight of 516.32 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167477346
Molecular FormulaC23H16Cl2FN5O4
Molecular Weight516.32 g/mol
Exact Mass515.06
IUPAC Name2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc(F)c2[nH]c3c(c12)C(C)COC3
InChIInChI=1S/C23H16Cl2FN5O4/c1-9-7-34-8-16-18(9)19-10(2)17(5-14(26)20(19)28-16)35-21-12(24)3-11(4-13(21)25)31-23(33)29-22(32)15(6-27)30-31/h3-5,9,28H,7-8H2,1-2H3,(H,29,32,33)
InChIKeyHXTNIKKPFHFGSN-UHFFFAOYSA-N
XLogP4.45
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.32
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167477346) is 2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc(F)c2[nH]c3c(c12)C(C)COC3.
What is the InChIKey of 2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is HXTNIKKPFHFGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FN5O4/c1-9-7-34-8-16-18(9)19-10(2)17(5-14(26)20(19)28-16)35-21-12(24)3-11(4-13(21)25)31-23(33)29-22(32)15(6-27)30-31/h3-5,9,28H,7-8H2,1-2H3,(H,29,32,33).
What are the key properties of 2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 516.32 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167477346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).