(1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C23H29N3O2 — CID 67096247

IUPAC(1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)=CCC[C@@H](C)[C@H]1C[C@H]2C(C)=C[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C23H29N3O2/c1-15(2)9-8-10-16(3)19-14-20-17(4)13-21(19)26-23(28)24(22(27)25(20)26)18-11-6-5-7-12-18/h5-7,9,11-13,16,19-21H,8,10,14H2,1-4H3/t16-,19-,20+,21+/m1/s1
InChIKeyFJVMZQJHTNDZSE-DBOLQNLKSA-N
MW379.50 g/mol
LogP4.25
Rot. Bonds5

About (1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 67096247) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID67096247
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)=CCC[C@@H](C)[C@H]1C[C@H]2C(C)=C[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C23H29N3O2/c1-15(2)9-8-10-16(3)19-14-20-17(4)13-21(19)26-23(28)24(22(27)25(20)26)18-11-6-5-7-12-18/h5-7,9,11-13,16,19-21H,8,10,14H2,1-4H3/t16-,19-,20+,21+/m1/s1
InChIKeyFJVMZQJHTNDZSE-DBOLQNLKSA-N
XLogP4.25
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 67096247) is (1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC(C)=CCC[C@@H](C)[C@H]1C[C@H]2C(C)=C[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12.
What is the InChIKey of (1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is FJVMZQJHTNDZSE-DBOLQNLKSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-15(2)9-8-10-16(3)19-14-20-17(4)13-21(19)26-23(28)24(22(27)25(20)26)18-11-6-5-7-12-18/h5-7,9,11-13,16,19-21H,8,10,14H2,1-4H3/t16-,19-,20+,21+/m1/s1.
What are the key properties of (1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 379.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 67096247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).