(1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene

C18H21BrN2 — CID 10688862

IUPAC(1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
SMILESCC1(C)[C@@]2(/C=C\Br)N=N[C@]1(c1ccccc1)[C@@H]1CCC[C@@H]12
InChIInChI=1S/C18H21BrN2/c1-16(2)17(11-12-19)14-9-6-10-15(14)18(16,21-20-17)13-7-4-3-5-8-13/h3-5,7-8,11-12,14-15H,6,9-10H2,1-2H3/b12-11-/t14-,15+,17-,18+/m0/s1
InChIKeyPXQNJRNCVLBHAH-ROGYMLHDSA-N
MW345.28 g/mol
LogP5.45
Rot. Bonds2

About (1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene

(1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 10688862) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name(1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
PubChem CID10688862
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name(1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
SMILESCC1(C)[C@@]2(/C=C\Br)N=N[C@]1(c1ccccc1)[C@@H]1CCC[C@@H]12
InChIInChI=1S/C18H21BrN2/c1-16(2)17(11-12-19)14-9-6-10-15(14)18(16,21-20-17)13-7-4-3-5-8-13/h3-5,7-8,11-12,14-15H,6,9-10H2,1-2H3/b12-11-/t14-,15+,17-,18+/m0/s1
InChIKeyPXQNJRNCVLBHAH-ROGYMLHDSA-N
XLogP5.45
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene with MolForge

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Related Compounds

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CID 177392545
(1R,2S,6R,7S)-1-[(Z)-2-methoxyethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 10661647
(1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
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CID 10663642
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CID 94037145
(3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole
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(1R,5R)-6-phenylbicyclo[3.2.0]heptan-6-ol
CID 135044945
(1R,5R,6R)-4,4,6-trimethyl-1,5-diphenyl-2,3-diazabicyclo[3.1.0]hex-2-ene
CID 165343203
6-(2-phenylpropan-2-yl)bicyclo[3.1.0]hexan-6-ol
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(3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene
CID 102012333
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CID 11779999

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of (1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene (CID 10688862) is (1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for (1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for (1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene is CC1(C)[C@@]2(/C=C\Br)N=N[C@]1(c1ccccc1)[C@@H]1CCC[C@@H]12.
What is the InChIKey of (1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is PXQNJRNCVLBHAH-ROGYMLHDSA-N. The full InChI is InChI=1S/C18H21BrN2/c1-16(2)17(11-12-19)14-9-6-10-15(14)18(16,21-20-17)13-7-4-3-5-8-13/h3-5,7-8,11-12,14-15H,6,9-10H2,1-2H3/b12-11-/t14-,15+,17-,18+/m0/s1.
What are the key properties of (1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene?
(1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene has a molecular weight of 345.28 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 10688862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).