(1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione

C22H23N3O2 — CID 94037211

IUPAC(1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione
SMILESCC1=C(C)[C@]23CCCC[C@@]24C=C[C@@H]([C@H]13)n1c(=O)n(-c2ccccc2)c(=O)n14
InChIInChI=1S/C22H23N3O2/c1-14-15(2)22-12-7-6-11-21(22)13-10-17(18(14)22)24-19(26)23(20(27)25(21)24)16-8-4-3-5-9-16/h3-5,8-10,13,17-18H,6-7,11-12H2,1-2H3/t17-,18-,21+,22-/m0/s1
InChIKeyGNNAFUMGNUPJIZ-HXHBTQRASA-N
MW361.45 g/mol
LogP3.15
Rot. Bonds1

About (1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione

(1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione (PubChem CID 94037211) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione.

Molecular Properties

Compound Name(1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione
PubChem CID94037211
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione
SMILESCC1=C(C)[C@]23CCCC[C@@]24C=C[C@@H]([C@H]13)n1c(=O)n(-c2ccccc2)c(=O)n14
InChIInChI=1S/C22H23N3O2/c1-14-15(2)22-12-7-6-11-21(22)13-10-17(18(14)22)24-19(26)23(20(27)25(21)24)16-8-4-3-5-9-16/h3-5,8-10,13,17-18H,6-7,11-12H2,1-2H3/t17-,18-,21+,22-/m0/s1
InChIKeyGNNAFUMGNUPJIZ-HXHBTQRASA-N
XLogP3.15
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione?
The IUPAC name of (1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione (CID 94037211) is (1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione.
What is the SMILES notation for (1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione?
The canonical SMILES for (1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione is CC1=C(C)[C@]23CCCC[C@@]24C=C[C@@H]([C@H]13)n1c(=O)n(-c2ccccc2)c(=O)n14.
What is the InChIKey of (1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione?
The InChIKey is GNNAFUMGNUPJIZ-HXHBTQRASA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14-15(2)22-12-7-6-11-21(22)13-10-17(18(14)22)24-19(26)23(20(27)25(21)24)16-8-4-3-5-9-16/h3-5,8-10,13,17-18H,6-7,11-12H2,1-2H3/t17-,18-,21+,22-/m0/s1.
What are the key properties of (1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione?
(1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione has a molecular weight of 361.45 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione is sourced from PubChem (CID 94037211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).