methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

C27H31FN6O4 — CID 118471530

IUPACmethyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1nc(Cc3cccc(F)c3)nc(NCCCN(C)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C27H31FN6O4/c1-27(2,3)38-26(36)34(4)11-7-10-29-23-21-22-19(14-17(15-30-22)25(35)37-5)31-24(21)33-20(32-23)13-16-8-6-9-18(28)12-16/h6,8-9,12,14-15H,7,10-11,13H2,1-5H3,(H2,29,31,32,33)
InChIKeyZKZGKYVXAMHPIX-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.69
Rot. Bonds8

About methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (PubChem CID 118471530) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
PubChem CID118471530
Molecular FormulaC27H31FN6O4
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC Namemethyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1nc(Cc3cccc(F)c3)nc(NCCCN(C)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C27H31FN6O4/c1-27(2,3)38-26(36)34(4)11-7-10-29-23-21-22-19(14-17(15-30-22)25(35)37-5)31-24(21)33-20(32-23)13-16-8-6-9-18(28)12-16/h6,8-9,12,14-15H,7,10-11,13H2,1-5H3,(H2,29,31,32,33)
InChIKeyZKZGKYVXAMHPIX-UHFFFAOYSA-N
XLogP4.69
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-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 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The IUPAC name of methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (CID 118471530) is methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate.
What is the SMILES notation for methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The canonical SMILES for methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is COC(=O)c1cnc2c(c1)[nH]c1nc(Cc3cccc(F)c3)nc(NCCCN(C)C(=O)OC(C)(C)C)c12.
What is the InChIKey of methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The InChIKey is ZKZGKYVXAMHPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-27(2,3)38-26(36)34(4)11-7-10-29-23-21-22-19(14-17(15-30-22)25(35)37-5)31-24(21)33-20(32-23)13-16-8-6-9-18(28)12-16/h6,8-9,12,14-15H,7,10-11,13H2,1-5H3,(H2,29,31,32,33).
What are the key properties of methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 118471530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).