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-pyridin-3-ylethanone

C25H24BrClN4O — CID 10815603

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-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C25H24BrClN4O/c26-20-13-19-4-3-18-14-21(27)5-6-22(18)25(24(19)29-16-20)31-10-8-30(9-11-31)23(32)12-17-2-1-7-28-15-17/h1-2,5-7,13-16,25H,3-4,8-12H2
InChIKeyHJVVXXLJKNYHAR-UHFFFAOYSA-N
MW511.85 g/mol
LogP4.47
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-pyridin-3-ylethanone

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-pyridin-3-ylethanone (PubChem CID 10815603) has the molecular formula C25H24BrClN4O and a molecular weight of 511.85 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-pyridin-3-ylethanone.

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-pyridin-3-ylethanone
PubChem CID10815603
Molecular FormulaC25H24BrClN4O
Molecular Weight511.85 g/mol
Exact Mass510.08
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-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C25H24BrClN4O/c26-20-13-19-4-3-18-14-21(27)5-6-22(18)25(24(19)29-16-20)31-10-8-30(9-11-31)23(32)12-17-2-1-7-28-15-17/h1-2,5-7,13-16,25H,3-4,8-12H2
InChIKeyHJVVXXLJKNYHAR-UHFFFAOYSA-N
XLogP4.47
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.85
LogP ≤ 54.47
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-pyridin-3-ylethanone 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-pyridin-3-ylethanone?
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-pyridin-3-ylethanone (CID 10815603) 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-pyridin-3-ylethanone.
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-pyridin-3-ylethanone?
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-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.
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-pyridin-3-ylethanone?
The InChIKey is HJVVXXLJKNYHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN4O/c26-20-13-19-4-3-18-14-21(27)5-6-22(18)25(24(19)29-16-20)31-10-8-30(9-11-31)23(32)12-17-2-1-7-28-15-17/h1-2,5-7,13-16,25H,3-4,8-12H2.
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-pyridin-3-ylethanone?
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-pyridin-3-ylethanone has a molecular weight of 511.85 g/mol, XLogP of 4.47, 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-pyridin-3-ylethanone is sourced from PubChem (CID 10815603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).