(12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione

C23H27N3O2 — CID 177410317

IUPAC(12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione
SMILESO=C1CC(c2ccccc2)NCCCCN2C[C@@H](CN1)c1ccccc1C2=O
InChIInChI=1S/C23H27N3O2/c27-22-14-21(17-8-2-1-3-9-17)24-12-6-7-13-26-16-18(15-25-22)19-10-4-5-11-20(19)23(26)28/h1-5,8-11,18,21,24H,6-7,12-16H2,(H,25,27)/t18-,21?/m1/s1
InChIKeyXRGRYPQJVHKGHR-ITUIMRKVSA-N
MW377.49 g/mol
LogP2.86
Rot. Bonds1

About (12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione

(12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione (PubChem CID 177410317) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione.

Molecular Properties

Compound Name(12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione
PubChem CID177410317
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione
SMILESO=C1CC(c2ccccc2)NCCCCN2C[C@@H](CN1)c1ccccc1C2=O
InChIInChI=1S/C23H27N3O2/c27-22-14-21(17-8-2-1-3-9-17)24-12-6-7-13-26-16-18(15-25-22)19-10-4-5-11-20(19)23(26)28/h1-5,8-11,18,21,24H,6-7,12-16H2,(H,25,27)/t18-,21?/m1/s1
InChIKeyXRGRYPQJVHKGHR-ITUIMRKVSA-N
XLogP2.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione?
The IUPAC name of (12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione (CID 177410317) is (12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione.
What is the SMILES notation for (12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione?
The canonical SMILES for (12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione is O=C1CC(c2ccccc2)NCCCCN2C[C@@H](CN1)c1ccccc1C2=O.
What is the InChIKey of (12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione?
The InChIKey is XRGRYPQJVHKGHR-ITUIMRKVSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-22-14-21(17-8-2-1-3-9-17)24-12-6-7-13-26-16-18(15-25-22)19-10-4-5-11-20(19)23(26)28/h1-5,8-11,18,21,24H,6-7,12-16H2,(H,25,27)/t18-,21?/m1/s1.
What are the key properties of (12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione?
(12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione has a molecular weight of 377.49 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-7-phenyl-1,6,10-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-9,19-dione is sourced from PubChem (CID 177410317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).