(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

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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Related Compounds

10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 170354023
4-(4,15-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one
CID 123615300
3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid
CID 107325026
3-[(10R,15S)-4,15-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)propan-1-one
CID 178095453
4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide
CID 88622308
1'-[2-(4-fluorophenyl)acetyl]-1-(2-phenylethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 134795624
1'-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)spiro[indole-3,4'-piperidine]-2-one
CID 97375647
1-ethyl-1'-[4-(4-fluorophenyl)-4-hydroxybutyl]spiro[indole-3,4'-piperidine]-2-one
CID 70592105
N-[(4-fluorophenyl)methyl]-N-[1-[4-methyl-1-(3-phenylpropyl)piperidin-4-yl]ethenyl]prop-1-en-2-amine
CID 143013107
1-[4-[3-(4-fluorophenyl)propyl]piperazin-1-yl]butan-1-one
CID 110413582
2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde
CID 155443407
N-ethyl-4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxamide;hydrochloride
CID 70476620

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).