1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one

C27H28BrClN4O — CID 10602521

IUPAC1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1cccnc1
InChIInChI=1S/C27H28BrClN4O/c1-27(2,20-4-3-9-30-16-20)26(34)33-12-10-32(11-13-33)25-23-8-7-22(29)15-18(23)5-6-19-14-21(28)17-31-24(19)25/h3-4,7-9,14-17,25H,5-6,10-13H2,1-2H3
InChIKeyBFKNXZVOLNCCPP-UHFFFAOYSA-N
MW539.91 g/mol
LogP5.20
Rot. Bonds3

About 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one (PubChem CID 10602521) has the molecular formula C27H28BrClN4O and a molecular weight of 539.91 g/mol. Its IUPAC name is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one
PubChem CID10602521
Molecular FormulaC27H28BrClN4O
Molecular Weight539.91 g/mol
Exact Mass538.11
IUPAC Name1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1cccnc1
InChIInChI=1S/C27H28BrClN4O/c1-27(2,20-4-3-9-30-16-20)26(34)33-12-10-32(11-13-33)25-23-8-7-22(29)15-18(23)5-6-19-14-21(28)17-31-24(19)25/h3-4,7-9,14-17,25H,5-6,10-13H2,1-2H3
InChIKeyBFKNXZVOLNCCPP-UHFFFAOYSA-N
XLogP5.20
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.91
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one (CID 10602521) is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one is CC(C)(C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1cccnc1.
What is the InChIKey of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one?
The InChIKey is BFKNXZVOLNCCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN4O/c1-27(2,20-4-3-9-30-16-20)26(34)33-12-10-32(11-13-33)25-23-8-7-22(29)15-18(23)5-6-19-14-21(28)17-31-24(19)25/h3-4,7-9,14-17,25H,5-6,10-13H2,1-2H3.
What are the key properties of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one?
1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one has a molecular weight of 539.91 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 10602521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).