methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

C28H41FN4O3 — CID 86581817

IUPACmethyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCCC1C2CCCN3CCCC(CN1C(=O)CN1CCN(c4ccc(F)cc4)CC1)C23
InChIInChI=1S/C28H41FN4O3/c1-36-27(35)8-2-7-25-24-6-4-14-32-13-3-5-21(28(24)32)19-33(25)26(34)20-30-15-17-31(18-16-30)23-11-9-22(29)10-12-23/h9-12,21,24-25,28H,2-8,13-20H2,1H3
InChIKeyZDJMHLDIFLYBMM-UHFFFAOYSA-N
MW500.66 g/mol
LogP2.99
Rot. Bonds7

About methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (PubChem CID 86581817) has the molecular formula C28H41FN4O3 and a molecular weight of 500.66 g/mol. Its IUPAC name is methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
PubChem CID86581817
Molecular FormulaC28H41FN4O3
Molecular Weight500.66 g/mol
Exact Mass500.32
IUPAC Namemethyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCCC1C2CCCN3CCCC(CN1C(=O)CN1CCN(c4ccc(F)cc4)CC1)C23
InChIInChI=1S/C28H41FN4O3/c1-36-27(35)8-2-7-25-24-6-4-14-32-13-3-5-21(28(24)32)19-33(25)26(34)20-30-15-17-31(18-16-30)23-11-9-22(29)10-12-23/h9-12,21,24-25,28H,2-8,13-20H2,1H3
InChIKeyZDJMHLDIFLYBMM-UHFFFAOYSA-N
XLogP2.99
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The IUPAC name of methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (CID 86581817) is methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.
What is the SMILES notation for methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The canonical SMILES for methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is COC(=O)CCCC1C2CCCN3CCCC(CN1C(=O)CN1CCN(c4ccc(F)cc4)CC1)C23.
What is the InChIKey of methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The InChIKey is ZDJMHLDIFLYBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O3/c1-36-27(35)8-2-7-25-24-6-4-14-32-13-3-5-21(28(24)32)19-33(25)26(34)20-30-15-17-31(18-16-30)23-11-9-22(29)10-12-23/h9-12,21,24-25,28H,2-8,13-20H2,1H3.
What are the key properties of methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate has a molecular weight of 500.66 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is sourced from PubChem (CID 86581817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).