2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C21H12Cl2FN5O4 — CID 163293756

IUPAC2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3F)C3(CCC3)C(=O)N4)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H12Cl2FN5O4/c22-10-6-9(29-20(32)27-18(30)13(8-25)28-29)7-11(23)17(10)33-14-3-2-12-15(16(14)24)21(4-1-5-21)19(31)26-12/h2-3,6-7H,1,4-5H2,(H,26,31)(H,27,30,32)
InChIKeyRDIIITALBPJZQQ-UHFFFAOYSA-N
MW488.26 g/mol
LogP3.40
Rot. Bonds3

About 2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 163293756) has the molecular formula C21H12Cl2FN5O4 and a molecular weight of 488.26 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID163293756
Molecular FormulaC21H12Cl2FN5O4
Molecular Weight488.26 g/mol
Exact Mass487.03
IUPAC Name2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3F)C3(CCC3)C(=O)N4)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H12Cl2FN5O4/c22-10-6-9(29-20(32)27-18(30)13(8-25)28-29)7-11(23)17(10)33-14-3-2-12-15(16(14)24)21(4-1-5-21)19(31)26-12/h2-3,6-7H,1,4-5H2,(H,26,31)(H,27,30,32)
InChIKeyRDIIITALBPJZQQ-UHFFFAOYSA-N
XLogP3.40
TPSA129.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.26
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Related Compounds

5-(2,6-dichloro-4-nitrophenoxy)-4-fluorospiro[1H-indole-3,1'-cyclobutane]-2-one
CID 163293831
5-(4-amino-2,6-dichlorophenoxy)-4-fluorospiro[1H-indole-3,1'-cyclopropane]-2-one
CID 163293623
2-[3,5-dichloro-4-[(3-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164765809
2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162137288
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981237
tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
CID 163293655
2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium
CID 164942915
6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile
CID 167477314
2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 91005954
2-[3,5-dichloro-4-[(5-morpholin-4-yl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155296057
2-[3,5-dichloro-4-[(5-oxo-2-propan-2-yl-1H-pyrazol-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162212538
2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155363981

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 163293756) is 2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3F)C3(CCC3)C(=O)N4)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is RDIIITALBPJZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2FN5O4/c22-10-6-9(29-20(32)27-18(30)13(8-25)28-29)7-11(23)17(10)33-14-3-2-12-15(16(14)24)21(4-1-5-21)19(31)26-12/h2-3,6-7H,1,4-5H2,(H,26,31)(H,27,30,32).
What are the key properties of 2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 488.26 g/mol, XLogP of 3.40, 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-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 163293756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).