5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene

C17H16BrN — CID 23051179

IUPAC5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene
SMILESCC12Cc3cc(Br)ccc3CC(N1)c1ccccc12
InChIInChI=1S/C17H16BrN/c1-17-10-12-8-13(18)7-6-11(12)9-16(19-17)14-4-2-3-5-15(14)17/h2-8,16,19H,9-10H2,1H3
InChIKeyLGCOGLSESLMEER-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.11
Rot. Bonds

About 5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene

5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene (PubChem CID 23051179) has the molecular formula C17H16BrN and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene.

Molecular Properties

Compound Name5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene
PubChem CID23051179
Molecular FormulaC17H16BrN
Molecular Weight314.23 g/mol
Exact Mass313.05
IUPAC Name5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene
SMILESCC12Cc3cc(Br)ccc3CC(N1)c1ccccc12
InChIInChI=1S/C17H16BrN/c1-17-10-12-8-13(18)7-6-11(12)9-16(19-17)14-4-2-3-5-15(14)17/h2-8,16,19H,9-10H2,1H3
InChIKeyLGCOGLSESLMEER-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,5-dimethyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene
CID 23051143
13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
CID 13194167
1,14-dimethyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene
CID 23051196
1,2-dimethyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene
CID 23051140
(1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaen-4-yl)methanol
CID 15628573
5-bromo-2-methyl-1,3-dihydroinden-2-ol
CID 122530552
1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene
CID 15628565
6-bromo-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 162045632
6-bromo-3,3-dimethyl-2,4-dihydro-1H-naphthalene
CID 144794657
(1R,9S)-13-methoxy-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
CID 15628560
ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate
CID 14271439
(Z)-but-2-enedioic acid;9-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
CID 67946582

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene?
The IUPAC name of 5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene (CID 23051179) is 5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene.
What is the SMILES notation for 5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene?
The canonical SMILES for 5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene is CC12Cc3cc(Br)ccc3CC(N1)c1ccccc12.
What is the InChIKey of 5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene?
The InChIKey is LGCOGLSESLMEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN/c1-17-10-12-8-13(18)7-6-11(12)9-16(19-17)14-4-2-3-5-15(14)17/h2-8,16,19H,9-10H2,1H3.
What are the key properties of 5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene?
5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene has a molecular weight of 314.23 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene is sourced from PubChem (CID 23051179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).