2-[3,5-dichloro-4-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C24H18Cl2FN5O4 — CID 167477305

IUPAC2-[3,5-dichloro-4-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC1(C)COC(CF)c2[nH]c3ccc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)cc3c21
InChIInChI=1S/C24H18Cl2FN5O4/c1-24(2)10-35-18(8-27)20-19(24)13-7-12(3-4-16(13)29-20)36-21-14(25)5-11(6-15(21)26)32-23(34)30-22(33)17(9-28)31-32/h3-7,18,29H,8,10H2,1-2H3,(H,30,33,34)
InChIKeyQRJWLCJWAWXDBQ-UHFFFAOYSA-N
MW530.34 g/mol
LogP4.69
Rot. Bonds4

About 2-[3,5-dichloro-4-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167477305) has the molecular formula C24H18Cl2FN5O4 and a molecular weight of 530.34 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[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-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167477305
Molecular FormulaC24H18Cl2FN5O4
Molecular Weight530.34 g/mol
Exact Mass529.07
IUPAC Name2-[3,5-dichloro-4-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC1(C)COC(CF)c2[nH]c3ccc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)cc3c21
InChIInChI=1S/C24H18Cl2FN5O4/c1-24(2)10-35-18(8-27)20-19(24)13-7-12(3-4-16(13)29-20)36-21-14(25)5-11(6-15(21)26)32-23(34)30-22(33)17(9-28)31-32/h3-7,18,29H,8,10H2,1-2H3,(H,30,33,34)
InChIKeyQRJWLCJWAWXDBQ-UHFFFAOYSA-N
XLogP4.69
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.34
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[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-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[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-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167477305) is 2-[3,5-dichloro-4-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[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-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[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-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC1(C)COC(CF)c2[nH]c3ccc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)cc3c21.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is QRJWLCJWAWXDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2FN5O4/c1-24(2)10-35-18(8-27)20-19(24)13-7-12(3-4-16(13)29-20)36-21-14(25)5-11(6-15(21)26)32-23(34)30-22(33)17(9-28)31-32/h3-7,18,29H,8,10H2,1-2H3,(H,30,33,34).
What are the key properties of 2-[3,5-dichloro-4-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 530.34 g/mol, XLogP of 4.69, 4 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-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167477305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).