16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene

C21H18BrN — CID 123873591

IUPAC16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene
SMILESCC1(C)C2=Cc3ccccc3C2N=C2Cc3ccc(Br)cc3C21
InChIInChI=1S/C21H18BrN/c1-21(2)17-9-12-5-3-4-6-15(12)20(17)23-18-10-13-7-8-14(22)11-16(13)19(18)21/h3-9,11,19-20H,10H2,1-2H3
InChIKeyUVLQJAORRNWLDF-UHFFFAOYSA-N
MW364.29 g/mol
LogP5.71
Rot. Bonds

About 16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene

16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene (PubChem CID 123873591) has the molecular formula C21H18BrN and a molecular weight of 364.29 g/mol. Its IUPAC name is 16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene.

Molecular Properties

Compound Name16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene
PubChem CID123873591
Molecular FormulaC21H18BrN
Molecular Weight364.29 g/mol
Exact Mass363.06
IUPAC Name16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene
SMILESCC1(C)C2=Cc3ccccc3C2N=C2Cc3ccc(Br)cc3C21
InChIInChI=1S/C21H18BrN/c1-21(2)17-9-12-5-3-4-6-15(12)20(17)23-18-10-13-7-8-14(22)11-16(13)19(18)21/h3-9,11,19-20H,10H2,1-2H3
InChIKeyUVLQJAORRNWLDF-UHFFFAOYSA-N
XLogP5.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.29
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 67984529
CID 67984529
CID 67984584
CID 67984584
6-bromo-N-(1-phenylethyl)-3,4-dihydro-1H-naphthalen-2-imine
CID 57191316
1-benzyl-6-bromo-N-[(1S)-1-phenylethyl]-3,4-dihydro-1H-naphthalen-2-imine
CID 57720826
2-(4-bromophenyl)-5-(2-methylphenyl)-3,4-dihydro-2H-pyrrole
CID 58664414
(E)-N-(7-bromo-3,3-dimethyl-3,4-dihydronaphthalen-1(2H)-ylidene)-1-phenylethanamine
CID 66688648
6'-bromo-4-methylspiro[3,5,7,8-tetrahydro-2H-quinoline-6,2'-3H-indene]-1'-imine
CID 91281482
12,12-Dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene
CID 91469980
6-(7-bromo-9H-fluoren-2-yl)-3-ethyl-2-(1-methylpyrrolidin-2-yl)-3,4-dihydropyridine
CID 91506784
2-(6-Bromo-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-yl)iminopropanimidamide
CID 123318457
CID 123461367
CID 123461367
12,12-Dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene
CID 123494504

Frequently Asked Questions

What is the IUPAC name of 16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene?
The IUPAC name of 16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene (CID 123873591) is 16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene.
What is the SMILES notation for 16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene?
The canonical SMILES for 16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene is CC1(C)C2=Cc3ccccc3C2N=C2Cc3ccc(Br)cc3C21.
What is the InChIKey of 16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene?
The InChIKey is UVLQJAORRNWLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN/c1-21(2)17-9-12-5-3-4-6-15(12)20(17)23-18-10-13-7-8-14(22)11-16(13)19(18)21/h3-9,11,19-20H,10H2,1-2H3.
What are the key properties of 16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene?
16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene has a molecular weight of 364.29 g/mol, XLogP of 5.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-12,12-dimethyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene is sourced from PubChem (CID 123873591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).