methyl 11-[(3-fluorophenyl)methyl]-13-(3-piperidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

C26H29FN6O2 — CID 118474944

IUPACmethyl 11-[(3-fluorophenyl)methyl]-13-(3-piperidin-1-ylpropylamino)-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(NCCCN3CCCCC3)c12
InChIInChI=1S/C26H29FN6O2/c1-35-26(34)18-15-20-23(29-16-18)22-24(28-9-6-12-33-10-3-2-4-11-33)31-21(32-25(22)30-20)14-17-7-5-8-19(27)13-17/h5,7-8,13,15-16H,2-4,6,9-12,14H2,1H3,(H2,28,30,31,32)
InChIKeyNRDCCFDSFWZEBZ-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.31
Rot. Bonds8

About methyl 11-[(3-fluorophenyl)methyl]-13-(3-piperidin-1-ylpropylamino)-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-piperidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (PubChem CID 118474944) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is methyl 11-[(3-fluorophenyl)methyl]-13-(3-piperidin-1-ylpropylamino)-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-piperidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
PubChem CID118474944
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Namemethyl 11-[(3-fluorophenyl)methyl]-13-(3-piperidin-1-ylpropylamino)-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(NCCCN3CCCCC3)c12
InChIInChI=1S/C26H29FN6O2/c1-35-26(34)18-15-20-23(29-16-18)22-24(28-9-6-12-33-10-3-2-4-11-33)31-21(32-25(22)30-20)14-17-7-5-8-19(27)13-17/h5,7-8,13,15-16H,2-4,6,9-12,14H2,1H3,(H2,28,30,31,32)
InChIKeyNRDCCFDSFWZEBZ-UHFFFAOYSA-N
XLogP4.31
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 11-[(3-fluorophenyl)methyl]-13-(3-piperidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 11-[(3-fluorophenyl)methyl]-13-(3-piperidin-1-ylpropylamino)-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-piperidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (CID 118474944) is methyl 11-[(3-fluorophenyl)methyl]-13-(3-piperidin-1-ylpropylamino)-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-piperidin-1-ylpropylamino)-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-piperidin-1-ylpropylamino)-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(NCCCN3CCCCC3)c12.
What is the InChIKey of methyl 11-[(3-fluorophenyl)methyl]-13-(3-piperidin-1-ylpropylamino)-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 NRDCCFDSFWZEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-35-26(34)18-15-20-23(29-16-18)22-24(28-9-6-12-33-10-3-2-4-11-33)31-21(32-25(22)30-20)14-17-7-5-8-19(27)13-17/h5,7-8,13,15-16H,2-4,6,9-12,14H2,1H3,(H2,28,30,31,32).
What are the key properties of methyl 11-[(3-fluorophenyl)methyl]-13-(3-piperidin-1-ylpropylamino)-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-piperidin-1-ylpropylamino)-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 476.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[(3-fluorophenyl)methyl]-13-(3-piperidin-1-ylpropylamino)-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 118474944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).