ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate

C22H16ClFN6O2 — CID 70883505

IUPACethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)c1cnc(Nc3ccc(F)c(Cl)c3)nc1n1nc(C)cc21
InChIInChI=1S/C22H16ClFN6O2/c1-3-32-21(31)12-7-14-15-10-26-22(27-13-4-5-17(24)16(23)8-13)28-20(15)30-18(6-11(2)29-30)19(14)25-9-12/h4-10H,3H2,1-2H3,(H,26,27,28)
InChIKeyAEDUZZMZQIDSAF-UHFFFAOYSA-N
MW450.86 g/mol
LogP4.85
Rot. Bonds4

About ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate

ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate (PubChem CID 70883505) has the molecular formula C22H16ClFN6O2 and a molecular weight of 450.86 g/mol. Its IUPAC name is ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate.

Molecular Properties

Compound Nameethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate
PubChem CID70883505
Molecular FormulaC22H16ClFN6O2
Molecular Weight450.86 g/mol
Exact Mass450.10
IUPAC Nameethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)c1cnc(Nc3ccc(F)c(Cl)c3)nc1n1nc(C)cc21
InChIInChI=1S/C22H16ClFN6O2/c1-3-32-21(31)12-7-14-15-10-26-22(27-13-4-5-17(24)16(23)8-13)28-20(15)30-18(6-11(2)29-30)19(14)25-9-12/h4-10H,3H2,1-2H3,(H,26,27,28)
InChIKeyAEDUZZMZQIDSAF-UHFFFAOYSA-N
XLogP4.85
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate with MolForge

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Related Compounds

ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710527
Ethyl 4-[(3-chloro-4-fluorophenyl)amino]-5-ethylpyrrolo[1,2-a][1,2,4]triazine-6-carboxylate
CID 23646535
2-[(E)-2-(6-chloro-8-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-4-carboxylic acid
CID 121596879
2-[(E)-2-(6-chloro-8-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-3-carboxylic acid
CID 121596882
2-[(E)-2-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-3-carboxylic acid
CID 121596883
ethyl 5-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710528
ethyl 6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710529
ethyl 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710530
Ethyl 6-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134131941
Ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134149744
Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 134152719
Ethyl 4-(4-chloroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11405223

Frequently Asked Questions

What is the IUPAC name of ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate?
The IUPAC name of ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate (CID 70883505) is ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate.
What is the SMILES notation for ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate?
The canonical SMILES for ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate is CCOC(=O)c1cnc2c(c1)c1cnc(Nc3ccc(F)c(Cl)c3)nc1n1nc(C)cc21.
What is the InChIKey of ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate?
The InChIKey is AEDUZZMZQIDSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6O2/c1-3-32-21(31)12-7-14-15-10-26-22(27-13-4-5-17(24)16(23)8-13)28-20(15)30-18(6-11(2)29-30)19(14)25-9-12/h4-10H,3H2,1-2H3,(H,26,27,28).
What are the key properties of ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate?
ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate has a molecular weight of 450.86 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-(3-chloro-4-fluoroanilino)-4-methyl-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-10-carboxylate is sourced from PubChem (CID 70883505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).