6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one

C27H25BrClN3O2 — CID 18715428

IUPAC6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one
SMILESCn1cc(Br)c(=O)c2c1C(=C1CCN(C(=O)Cc3ccncc3)CC1)c1ccc(Cl)cc1CC2
InChIInChI=1S/C27H25BrClN3O2/c1-31-16-23(28)27(34)22-4-2-19-15-20(29)3-5-21(19)25(26(22)31)18-8-12-32(13-9-18)24(33)14-17-6-10-30-11-7-17/h3,5-7,10-11,15-16H,2,4,8-9,12-14H2,1H3
InChIKeyAFTXZIANIMHYRA-UHFFFAOYSA-N
MW538.87 g/mol
LogP4.96
Rot. Bonds2

About 6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one

6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one (PubChem CID 18715428) has the molecular formula C27H25BrClN3O2 and a molecular weight of 538.87 g/mol. Its IUPAC name is 6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one.

Molecular Properties

Compound Name6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one
PubChem CID18715428
Molecular FormulaC27H25BrClN3O2
Molecular Weight538.87 g/mol
Exact Mass537.08
IUPAC Name6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one
SMILESCn1cc(Br)c(=O)c2c1C(=C1CCN(C(=O)Cc3ccncc3)CC1)c1ccc(Cl)cc1CC2
InChIInChI=1S/C27H25BrClN3O2/c1-31-16-23(28)27(34)22-4-2-19-15-20(29)3-5-21(19)25(26(22)31)18-8-12-32(13-9-18)24(33)14-17-6-10-30-11-7-17/h3,5-7,10-11,15-16H,2,4,8-9,12-14H2,1H3
InChIKeyAFTXZIANIMHYRA-UHFFFAOYSA-N
XLogP4.96
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.87
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one?
The IUPAC name of 6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one (CID 18715428) is 6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one.
What is the SMILES notation for 6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one?
The canonical SMILES for 6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one is Cn1cc(Br)c(=O)c2c1C(=C1CCN(C(=O)Cc3ccncc3)CC1)c1ccc(Cl)cc1CC2.
What is the InChIKey of 6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one?
The InChIKey is AFTXZIANIMHYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN3O2/c1-31-16-23(28)27(34)22-4-2-19-15-20(29)3-5-21(19)25(26(22)31)18-8-12-32(13-9-18)24(33)14-17-6-10-30-11-7-17/h3,5-7,10-11,15-16H,2,4,8-9,12-14H2,1H3.
What are the key properties of 6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one?
6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one has a molecular weight of 538.87 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-chloro-4-methyl-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaen-7-one is sourced from PubChem (CID 18715428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).