methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate

C27H23ClF4N8O3 — CID 70883553

IUPACmethyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate
SMILESCOC(=O)c1cc2c3cnc(Nc4ccc(F)c(Cl)c4)nc3n3nc(C(F)(F)F)cc3c2nc1NCCN1CCOCC1
InChIInChI=1S/C27H23ClF4N8O3/c1-42-25(41)16-11-15-17-13-34-26(35-14-2-3-19(29)18(28)10-14)37-24(17)40-20(12-21(38-40)27(30,31)32)22(15)36-23(16)33-4-5-39-6-8-43-9-7-39/h2-3,10-13H,4-9H2,1H3,(H,33,36)(H,34,35,37)
InChIKeyHZLBANAYJCGYJQ-UHFFFAOYSA-N
MW618.98 g/mol
LogP4.91
Rot. Bonds7

About methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate

methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate (PubChem CID 70883553) has the molecular formula C27H23ClF4N8O3 and a molecular weight of 618.98 g/mol. Its IUPAC name is methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate.

Molecular Properties

Compound Namemethyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate
PubChem CID70883553
Molecular FormulaC27H23ClF4N8O3
Molecular Weight618.98 g/mol
Exact Mass618.15
IUPAC Namemethyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate
SMILESCOC(=O)c1cc2c3cnc(Nc4ccc(F)c(Cl)c4)nc3n3nc(C(F)(F)F)cc3c2nc1NCCN1CCOCC1
InChIInChI=1S/C27H23ClF4N8O3/c1-42-25(41)16-11-15-17-13-34-26(35-14-2-3-19(29)18(28)10-14)37-24(17)40-20(12-21(38-40)27(30,31)32)22(15)36-23(16)33-4-5-39-6-8-43-9-7-39/h2-3,10-13H,4-9H2,1H3,(H,33,36)(H,34,35,37)
InChIKeyHZLBANAYJCGYJQ-UHFFFAOYSA-N
XLogP4.91
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.98
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate?
The IUPAC name of methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate (CID 70883553) is methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate.
What is the SMILES notation for methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate?
The canonical SMILES for methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate is COC(=O)c1cc2c3cnc(Nc4ccc(F)c(Cl)c4)nc3n3nc(C(F)(F)F)cc3c2nc1NCCN1CCOCC1.
What is the InChIKey of methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate?
The InChIKey is HZLBANAYJCGYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N8O3/c1-42-25(41)16-11-15-17-13-34-26(35-14-2-3-19(29)18(28)10-14)37-24(17)40-20(12-21(38-40)27(30,31)32)22(15)36-23(16)33-4-5-39-6-8-43-9-7-39/h2-3,10-13H,4-9H2,1H3,(H,33,36)(H,34,35,37).
What are the key properties of methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate?
methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate has a molecular weight of 618.98 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-(3-chloro-4-fluoroanilino)-9-(2-morpholin-4-ylethylamino)-4-(trifluoromethyl)-2,3,8,15,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene-10-carboxylate is sourced from PubChem (CID 70883553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).