(1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene

C21H20N2 — CID 98554631

IUPAC(1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene
SMILESc1ccc([C@]23N=N[C@@](c4ccccc4)([C@@H]4CC[C@@H]42)[C@H]2C[C@@H]23)cc1
InChIInChI=1S/C21H20N2/c1-3-7-14(8-4-1)20-16-11-12-17(16)21(23-22-20,19-13-18(19)20)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2/t16-,17+,18-,19-,20-,21-/m0/s1
InChIKeyFWXPESVBGZKFCH-STHVQZNPSA-N
MW300.40 g/mol
LogP4.92
Rot. Bonds2

About (1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene

(1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene (PubChem CID 98554631) has the molecular formula C21H20N2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene.

Molecular Properties

Compound Name(1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene
PubChem CID98554631
Molecular FormulaC21H20N2
Molecular Weight300.40 g/mol
Exact Mass300.16
IUPAC Name(1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene
SMILESc1ccc([C@]23N=N[C@@](c4ccccc4)([C@@H]4CC[C@@H]42)[C@H]2C[C@@H]23)cc1
InChIInChI=1S/C21H20N2/c1-3-7-14(8-4-1)20-16-11-12-17(16)21(23-22-20,19-13-18(19)20)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2/t16-,17+,18-,19-,20-,21-/m0/s1
InChIKeyFWXPESVBGZKFCH-STHVQZNPSA-N
XLogP4.92
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene with MolForge

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Related Compounds

(1S,2R,5S,6R,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene
CID 124909462
(1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene
CID 15467172
(2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene
CID 99952248
(1R,4S,5R,8S)-9,10,11,12-tetraphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene
CID 177493569
(3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole
CID 7203616
3-phenyl-3-(trideuteriomethyl)diazirine
CID 131846032
(1R,2R,4R,5R,6S,8R)-2,4,6,8-tetraphenylbicyclo[3.3.1]nonane-2,6-diol
CID 95931344
(1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene
CID 94037145
dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate
CID 11069454
(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene
CID 10708640
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 611743
(1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene
CID 51020607

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene?
The IUPAC name of (1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene (CID 98554631) is (1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene.
What is the SMILES notation for (1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene?
The canonical SMILES for (1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene is c1ccc([C@]23N=N[C@@](c4ccccc4)([C@@H]4CC[C@@H]42)[C@H]2C[C@@H]23)cc1.
What is the InChIKey of (1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene?
The InChIKey is FWXPESVBGZKFCH-STHVQZNPSA-N. The full InChI is InChI=1S/C21H20N2/c1-3-7-14(8-4-1)20-16-11-12-17(16)21(23-22-20,19-13-18(19)20)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2/t16-,17+,18-,19-,20-,21-/m0/s1.
What are the key properties of (1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene?
(1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene has a molecular weight of 300.40 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene is sourced from PubChem (CID 98554631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).