(2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene

C17H15N — CID 146165743

IUPAC(2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene
SMILESc1ccc([C@]23CCN4c5ccccc5[C@H]2[C@@H]43)cc1
InChIInChI=1S/C17H15N/c1-2-6-12(7-3-1)17-10-11-18-14-9-5-4-8-13(14)15(17)16(17)18/h1-9,15-16H,10-11H2/t15-,16+,17+/m0/s1
InChIKeyJKRZKVYSFSZCTJ-GVDBMIGSSA-N
MW233.31 g/mol
LogP3.31
Rot. Bonds1

About (2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene

(2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene (PubChem CID 146165743) has the molecular formula C17H15N and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene.

Molecular Properties

Compound Name(2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene
PubChem CID146165743
Molecular FormulaC17H15N
Molecular Weight233.31 g/mol
Exact Mass233.12
IUPAC Name(2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene
SMILESc1ccc([C@]23CCN4c5ccccc5[C@H]2[C@@H]43)cc1
InChIInChI=1S/C17H15N/c1-2-6-12(7-3-1)17-10-11-18-14-9-5-4-8-13(14)15(17)16(17)18/h1-9,15-16H,10-11H2/t15-,16+,17+/m0/s1
InChIKeyJKRZKVYSFSZCTJ-GVDBMIGSSA-N
XLogP3.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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7,7-diphenyl-5,9-diazatricyclo[7.3.0.01,5]dodecane
CID 159849870
(4aS,6R)-6-phenyl-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine
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CID 172643279
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CID 155600422
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene?
The IUPAC name of (2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene (CID 146165743) is (2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene.
What is the SMILES notation for (2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene?
The canonical SMILES for (2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene is c1ccc([C@]23CCN4c5ccccc5[C@H]2[C@@H]43)cc1.
What is the InChIKey of (2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene?
The InChIKey is JKRZKVYSFSZCTJ-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H15N/c1-2-6-12(7-3-1)17-10-11-18-14-9-5-4-8-13(14)15(17)16(17)18/h1-9,15-16H,10-11H2/t15-,16+,17+/m0/s1.
What are the key properties of (2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene?
(2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene has a molecular weight of 233.31 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-phenyl-7-azatetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene is sourced from PubChem (CID 146165743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).