[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]-imidazol-1-ylmethanone

C22H21BrClN5O — CID 10696316

IUPAC[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]-imidazol-1-ylmethanone
SMILESO=C(N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)n1ccnc1
InChIInChI=1S/C22H21BrClN5O/c23-17-11-16-2-1-15-12-18(24)3-4-19(15)21(20(16)26-13-17)27-7-9-28(10-8-27)22(30)29-6-5-25-14-29/h3-6,11-14,21H,1-2,7-10H2
InChIKeyYPWYSXJSJOAHQI-UHFFFAOYSA-N
MW486.80 g/mol
LogP4.17
Rot. Bonds1

About [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]-imidazol-1-ylmethanone

[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]-imidazol-1-ylmethanone (PubChem CID 10696316) has the molecular formula C22H21BrClN5O and a molecular weight of 486.80 g/mol. Its IUPAC name is [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]-imidazol-1-ylmethanone.

Molecular Properties

Compound Name[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]-imidazol-1-ylmethanone
PubChem CID10696316
Molecular FormulaC22H21BrClN5O
Molecular Weight486.80 g/mol
Exact Mass485.06
IUPAC Name[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]-imidazol-1-ylmethanone
SMILESO=C(N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)n1ccnc1
InChIInChI=1S/C22H21BrClN5O/c23-17-11-16-2-1-15-12-18(24)3-4-19(15)21(20(16)26-13-17)27-7-9-28(10-8-27)22(30)29-6-5-25-14-29/h3-6,11-14,21H,1-2,7-10H2
InChIKeyYPWYSXJSJOAHQI-UHFFFAOYSA-N
XLogP4.17
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.80
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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]-imidazol-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]-imidazol-1-ylmethanone?
The IUPAC name of [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]-imidazol-1-ylmethanone (CID 10696316) is [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]-imidazol-1-ylmethanone.
What is the SMILES notation for [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]-imidazol-1-ylmethanone?
The canonical SMILES for [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]-imidazol-1-ylmethanone is O=C(N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)n1ccnc1.
What is the InChIKey of [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]-imidazol-1-ylmethanone?
The InChIKey is YPWYSXJSJOAHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClN5O/c23-17-11-16-2-1-15-12-18(24)3-4-19(15)21(20(16)26-13-17)27-7-9-28(10-8-27)22(30)29-6-5-25-14-29/h3-6,11-14,21H,1-2,7-10H2.
What are the key properties of [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]-imidazol-1-ylmethanone?
[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]-imidazol-1-ylmethanone has a molecular weight of 486.80 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-imidazol-1-ylmethanone is sourced from PubChem (CID 10696316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).