(14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene

C21H18BrN — CID 67473701

IUPAC(14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
SMILESCC1(C)/C=C/C(Br)=C\C=C\c2cc3[nH]c4ccccc4c3cc21
InChIInChI=1S/C21H18BrN/c1-21(2)11-10-15(22)7-5-6-14-12-20-17(13-18(14)21)16-8-3-4-9-19(16)23-20/h3-13,23H,1-2H3/b6-5+,11-10+,15-7+
InChIKeyPQSNGQZJJBBRGI-WEXOYVGXSA-N
MW364.29 g/mol
LogP6.46
Rot. Bonds

About (14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene

(14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene (PubChem CID 67473701) has the molecular formula C21H18BrN and a molecular weight of 364.29 g/mol. Its IUPAC name is (14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene.

Molecular Properties

Compound Name(14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
PubChem CID67473701
Molecular FormulaC21H18BrN
Molecular Weight364.29 g/mol
Exact Mass363.06
IUPAC Name(14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
SMILESCC1(C)/C=C/C(Br)=C\C=C\c2cc3[nH]c4ccccc4c3cc21
InChIInChI=1S/C21H18BrN/c1-21(2)11-10-15(22)7-5-6-14-12-20-17(13-18(14)21)16-8-3-4-9-19(16)23-20/h3-13,23H,1-2H3/b6-5+,11-10+,15-7+
InChIKeyPQSNGQZJJBBRGI-WEXOYVGXSA-N
XLogP6.46
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.29
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze (14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
The IUPAC name of (14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene (CID 67473701) is (14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene.
What is the SMILES notation for (14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
The canonical SMILES for (14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene is CC1(C)/C=C/C(Br)=C\C=C\c2cc3[nH]c4ccccc4c3cc21.
What is the InChIKey of (14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
The InChIKey is PQSNGQZJJBBRGI-WEXOYVGXSA-N. The full InChI is InChI=1S/C21H18BrN/c1-21(2)11-10-15(22)7-5-6-14-12-20-17(13-18(14)21)16-8-3-4-9-19(16)23-20/h3-13,23H,1-2H3/b6-5+,11-10+,15-7+.
What are the key properties of (14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
(14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene has a molecular weight of 364.29 g/mol, XLogP of 6.46, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (14E,16E,18E)-17-bromo-20,20-dimethyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1,3(11),4,6,8,12,14,16,18-nonaene is sourced from PubChem (CID 67473701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).