(10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C25H32FN3O — CID 71761625

IUPAC(10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCOC(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C)c1ccc(F)cc1
InChIInChI=1S/C25H32FN3O/c1-27-15-16-29-22-12-14-28(17-21(22)20-5-3-6-23(27)25(20)29)13-4-7-24(30-2)18-8-10-19(26)11-9-18/h3,5-6,8-11,21-22,24H,4,7,12-17H2,1-2H3/t21-,22-,24?/m0/s1
InChIKeyUTPFEPOBEBXQCN-AJVCAZFQSA-N
MW409.55 g/mol
LogP4.42
Rot. Bonds6

About (10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

(10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 71761625) has the molecular formula C25H32FN3O and a molecular weight of 409.55 g/mol. Its IUPAC name is (10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name(10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID71761625
Molecular FormulaC25H32FN3O
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name(10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCOC(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C)c1ccc(F)cc1
InChIInChI=1S/C25H32FN3O/c1-27-15-16-29-22-12-14-28(17-21(22)20-5-3-6-23(27)25(20)29)13-4-7-24(30-2)18-8-10-19(26)11-9-18/h3,5-6,8-11,21-22,24H,4,7,12-17H2,1-2H3/t21-,22-,24?/m0/s1
InChIKeyUTPFEPOBEBXQCN-AJVCAZFQSA-N
XLogP4.42
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of (10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 71761625) is (10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for (10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for (10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is COC(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C)c1ccc(F)cc1.
What is the InChIKey of (10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is UTPFEPOBEBXQCN-AJVCAZFQSA-N. The full InChI is InChI=1S/C25H32FN3O/c1-27-15-16-29-22-12-14-28(17-21(22)20-5-3-6-23(27)25(20)29)13-4-7-24(30-2)18-8-10-19(26)11-9-18/h3,5-6,8-11,21-22,24H,4,7,12-17H2,1-2H3/t21-,22-,24?/m0/s1.
What are the key properties of (10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
(10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 409.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-12-[4-(4-fluorophenyl)-4-methoxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 71761625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).