1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one

C23H23Br2ClN2O — CID 10554414

IUPAC1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C23H23Br2ClN2O/c1-2-3-20(29)28-8-6-14(7-9-28)22-21-15(11-18(26)12-19(21)25)4-5-16-10-17(24)13-27-23(16)22/h10-13H,2-9H2,1H3
InChIKeyVQNZBVQCCFBVJJ-UHFFFAOYSA-N
MW538.71 g/mol
LogP6.58
Rot. Bonds2

About 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one

1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one (PubChem CID 10554414) has the molecular formula C23H23Br2ClN2O and a molecular weight of 538.71 g/mol. Its IUPAC name is 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one
PubChem CID10554414
Molecular FormulaC23H23Br2ClN2O
Molecular Weight538.71 g/mol
Exact Mass535.99
IUPAC Name1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C23H23Br2ClN2O/c1-2-3-20(29)28-8-6-14(7-9-28)22-21-15(11-18(26)12-19(21)25)4-5-16-10-17(24)13-27-23(16)22/h10-13H,2-9H2,1H3
InChIKeyVQNZBVQCCFBVJJ-UHFFFAOYSA-N
XLogP6.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one (CID 10554414) is 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.
What is the InChIKey of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one?
The InChIKey is VQNZBVQCCFBVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2ClN2O/c1-2-3-20(29)28-8-6-14(7-9-28)22-21-15(11-18(26)12-19(21)25)4-5-16-10-17(24)13-27-23(16)22/h10-13H,2-9H2,1H3.
What are the key properties of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one?
1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one has a molecular weight of 538.71 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 10554414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).