[1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate

C28H36FN3O2 — CID 54579544

IUPAC[1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate
SMILESCCCC(=O)OC(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C)c1ccc(F)cc1
InChIInChI=1S/C28H36FN3O2/c1-3-6-27(33)34-26(20-10-12-21(29)13-11-20)9-5-15-31-16-14-24-23(19-31)22-7-4-8-25-28(22)32(24)18-17-30(25)2/h4,7-8,10-13,23-24,26H,3,5-6,9,14-19H2,1-2H3/t23-,24-,26?/m0/s1
InChIKeyDOTXCKUFMQSKTM-OKHNBNEASA-N
MW465.61 g/mol
LogP5.12
Rot. Bonds8

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

[1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate (PubChem CID 54579544) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate
PubChem CID54579544
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC Name[1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate
SMILESCCCC(=O)OC(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C)c1ccc(F)cc1
InChIInChI=1S/C28H36FN3O2/c1-3-6-27(33)34-26(20-10-12-21(29)13-11-20)9-5-15-31-16-14-24-23(19-31)22-7-4-8-25-28(22)32(24)18-17-30(25)2/h4,7-8,10-13,23-24,26H,3,5-6,9,14-19H2,1-2H3/t23-,24-,26?/m0/s1
InChIKeyDOTXCKUFMQSKTM-OKHNBNEASA-N
XLogP5.12
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate?
The IUPAC name of [1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate (CID 54579544) is [1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate.
What is the SMILES notation for [1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate?
The canonical SMILES for [1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate is CCCC(=O)OC(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate?
The InChIKey is DOTXCKUFMQSKTM-OKHNBNEASA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-3-6-27(33)34-26(20-10-12-21(29)13-11-20)9-5-15-31-16-14-24-23(19-31)22-7-4-8-25-28(22)32(24)18-17-30(25)2/h4,7-8,10-13,23-24,26H,3,5-6,9,14-19H2,1-2H3/t23-,24-,26?/m0/s1.
What are the key properties of [1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate?
[1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate has a molecular weight of 465.61 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl] butanoate is sourced from PubChem (CID 54579544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).