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

C24H32FN5 — CID 154940634

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine
SMILESCN1CCN2c3c1cccc3[C@]1(N)CN(CCCCc3ccc(F)cc3)CC[C@]21N
InChIInChI=1S/C24H32FN5/c1-28-15-16-30-22-20(6-4-7-21(22)28)23(26)17-29(14-12-24(23,30)27)13-3-2-5-18-8-10-19(25)11-9-18/h4,6-11H,2-3,5,12-17,26-27H2,1H3/t23-,24+/m1/s1
InChIKeyJOBFDLFCGRHDKY-RPWUZVMVSA-N
MW409.55 g/mol
LogP2.63
Rot. Bonds5

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

(10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine (PubChem CID 154940634) has the molecular formula C24H32FN5 and a molecular weight of 409.55 g/mol. Its IUPAC name is (10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine.

Molecular Properties

Compound Name(10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine
PubChem CID154940634
Molecular FormulaC24H32FN5
Molecular Weight409.55 g/mol
Exact Mass409.26
IUPAC Name(10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine
SMILESCN1CCN2c3c1cccc3[C@]1(N)CN(CCCCc3ccc(F)cc3)CC[C@]21N
InChIInChI=1S/C24H32FN5/c1-28-15-16-30-22-20(6-4-7-21(22)28)23(26)17-29(14-12-24(23,30)27)13-3-2-5-18-8-10-19(25)11-9-18/h4,6-11H,2-3,5,12-17,26-27H2,1H3/t23-,24+/m1/s1
InChIKeyJOBFDLFCGRHDKY-RPWUZVMVSA-N
XLogP2.63
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine?
The IUPAC name of (10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine (CID 154940634) is (10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine.
What is the SMILES notation for (10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine?
The canonical SMILES for (10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine is CN1CCN2c3c1cccc3[C@]1(N)CN(CCCCc3ccc(F)cc3)CC[C@]21N.
What is the InChIKey of (10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine?
The InChIKey is JOBFDLFCGRHDKY-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H32FN5/c1-28-15-16-30-22-20(6-4-7-21(22)28)23(26)17-29(14-12-24(23,30)27)13-3-2-5-18-8-10-19(25)11-9-18/h4,6-11H,2-3,5,12-17,26-27H2,1H3/t23-,24+/m1/s1.
What are the key properties of (10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine?
(10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine has a molecular weight of 409.55 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine is sourced from PubChem (CID 154940634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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