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

C18H21IN2 — CID 177392545

IUPAC(1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
SMILESCC1(C)[C@]2(/C=C\I)N=N[C@@]1(c1ccccc1)[C@H]1CCC[C@H]12
InChIInChI=1S/C18H21IN2/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+/m1/s1
InChIKeyMXOPZXOXFNDIID-SFLKEMTLSA-N
MW392.28 g/mol
LogP5.49
Rot. Bonds2

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

(1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 177392545) has the molecular formula C18H21IN2 and a molecular weight of 392.28 g/mol. Its IUPAC name is (1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name(1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
PubChem CID177392545
Molecular FormulaC18H21IN2
Molecular Weight392.28 g/mol
Exact Mass392.07
IUPAC Name(1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
SMILESCC1(C)[C@]2(/C=C\I)N=N[C@@]1(c1ccccc1)[C@H]1CCC[C@H]12
InChIInChI=1S/C18H21IN2/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+/m1/s1
InChIKeyMXOPZXOXFNDIID-SFLKEMTLSA-N
XLogP5.49
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.28
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 10688862
(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 11780936
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CID 94037145
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of (1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene (CID 177392545) is (1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for (1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for (1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene is CC1(C)[C@]2(/C=C\I)N=N[C@@]1(c1ccccc1)[C@H]1CCC[C@H]12.
What is the InChIKey of (1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is MXOPZXOXFNDIID-SFLKEMTLSA-N. The full InChI is InChI=1S/C18H21IN2/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+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene?
(1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene has a molecular weight of 392.28 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 177392545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).