(1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C18H17Br2N — CID 122197496

IUPAC(1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESC[C@@H]1[C@H]2c3cc(Br)ccc3C[C@@H](c3ccc(Br)cc32)N1C
InChIInChI=1S/C18H17Br2N/c1-10-18-15-8-12(19)4-3-11(15)7-17(21(10)2)14-6-5-13(20)9-16(14)18/h3-6,8-10,17-18H,7H2,1-2H3/t10-,17+,18+/m1/s1
InChIKeyYXXJLCVNKYHKIQ-APEXYLGGSA-N
MW407.15 g/mol
LogP5.27
Rot. Bonds

About (1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

(1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 122197496) has the molecular formula C18H17Br2N and a molecular weight of 407.15 g/mol. Its IUPAC name is (1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name(1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID122197496
Molecular FormulaC18H17Br2N
Molecular Weight407.15 g/mol
Exact Mass404.97
IUPAC Name(1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESC[C@@H]1[C@H]2c3cc(Br)ccc3C[C@@H](c3ccc(Br)cc32)N1C
InChIInChI=1S/C18H17Br2N/c1-10-18-15-8-12(19)4-3-11(15)7-17(21(10)2)14-6-5-13(20)9-16(14)18/h3-6,8-10,17-18H,7H2,1-2H3/t10-,17+,18+/m1/s1
InChIKeyYXXJLCVNKYHKIQ-APEXYLGGSA-N
XLogP5.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.15
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene with MolForge

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Related Compounds

4-Bromo-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 9904403
17-Methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 10130892
4-(3-Bromo-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-piperidine
CID 23343659
16-Methyl-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 56680506
8-Phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide
CID 45263061
(1S,9R,16S)-17-methyl-16-propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 51004758
(1S,9R,16S)-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 51009928
(1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene
CID 122197507
(1S,9S,16R)-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 122197510
4-Bromo-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 15650258
17-Propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 15650275
(1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene
CID 44142225

Frequently Asked Questions

What is the IUPAC name of (1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of (1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 122197496) is (1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for (1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for (1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is C[C@@H]1[C@H]2c3cc(Br)ccc3C[C@@H](c3ccc(Br)cc32)N1C.
What is the InChIKey of (1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is YXXJLCVNKYHKIQ-APEXYLGGSA-N. The full InChI is InChI=1S/C18H17Br2N/c1-10-18-15-8-12(19)4-3-11(15)7-17(21(10)2)14-6-5-13(20)9-16(14)18/h3-6,8-10,17-18H,7H2,1-2H3/t10-,17+,18+/m1/s1.
What are the key properties of (1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
(1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 407.15 g/mol, XLogP of 5.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 122197496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).