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

C22H23FN6O2 — CID 118475001

IUPACmethyl 11-[(3-fluorophenyl)methyl]-13-[3-(methylamino)propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
SMILESCNCCCNc1nc(Cc2cccc(F)c2)nc2[nH]c3cc(C(=O)OC)cnc3c12
InChIInChI=1S/C22H23FN6O2/c1-24-7-4-8-25-20-18-19-16(11-14(12-26-19)22(30)31-2)27-21(18)29-17(28-20)10-13-5-3-6-15(23)9-13/h3,5-6,9,11-12,24H,4,7-8,10H2,1-2H3,(H2,25,27,28,29)
InChIKeyYGFPWOFQBZSRJW-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.04
Rot. Bonds8

About methyl 11-[(3-fluorophenyl)methyl]-13-[3-(methylamino)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-(methylamino)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 118475001) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 11-[(3-fluorophenyl)methyl]-13-[3-(methylamino)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-(methylamino)propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
PubChem CID118475001
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Namemethyl 11-[(3-fluorophenyl)methyl]-13-[3-(methylamino)propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
SMILESCNCCCNc1nc(Cc2cccc(F)c2)nc2[nH]c3cc(C(=O)OC)cnc3c12
InChIInChI=1S/C22H23FN6O2/c1-24-7-4-8-25-20-18-19-16(11-14(12-26-19)22(30)31-2)27-21(18)29-17(28-20)10-13-5-3-6-15(23)9-13/h3,5-6,9,11-12,24H,4,7-8,10H2,1-2H3,(H2,25,27,28,29)
InChIKeyYGFPWOFQBZSRJW-UHFFFAOYSA-N
XLogP3.04
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
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-(methylamino)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

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Frequently Asked Questions

What is the IUPAC name of methyl 11-[(3-fluorophenyl)methyl]-13-[3-(methylamino)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-(methylamino)propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (CID 118475001) is methyl 11-[(3-fluorophenyl)methyl]-13-[3-(methylamino)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-(methylamino)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-(methylamino)propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is CNCCCNc1nc(Cc2cccc(F)c2)nc2[nH]c3cc(C(=O)OC)cnc3c12.
What is the InChIKey of methyl 11-[(3-fluorophenyl)methyl]-13-[3-(methylamino)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 YGFPWOFQBZSRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-24-7-4-8-25-20-18-19-16(11-14(12-26-19)22(30)31-2)27-21(18)29-17(28-20)10-13-5-3-6-15(23)9-13/h3,5-6,9,11-12,24H,4,7-8,10H2,1-2H3,(H2,25,27,28,29).
What are the key properties of methyl 11-[(3-fluorophenyl)methyl]-13-[3-(methylamino)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-(methylamino)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 422.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[(3-fluorophenyl)methyl]-13-[3-(methylamino)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 118475001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).