(1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one

C23H25N3O3 — CID 98058415

IUPAC(1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)C[C@H]1CC[C@H](C3)N1Cc1ccccc1
InChIInChI=1S/C23H25N3O3/c1-28-20-11-18-19(12-21(20)29-2)24-22-10-16-8-9-17(14-26(22)23(18)27)25(16)13-15-6-4-3-5-7-15/h3-7,11-12,16-17H,8-10,13-14H2,1-2H3/t16-,17-/m1/s1
InChIKeySHCYRICAJOZYKD-IAGOWNOFSA-N
MW391.47 g/mol
LogP3.00
Rot. Bonds4

About (1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one

(1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one (PubChem CID 98058415) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one.

Molecular Properties

Compound Name(1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
PubChem CID98058415
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)C[C@H]1CC[C@H](C3)N1Cc1ccccc1
InChIInChI=1S/C23H25N3O3/c1-28-20-11-18-19(12-21(20)29-2)24-22-10-16-8-9-17(14-26(22)23(18)27)25(16)13-15-6-4-3-5-7-15/h3-7,11-12,16-17H,8-10,13-14H2,1-2H3/t16-,17-/m1/s1
InChIKeySHCYRICAJOZYKD-IAGOWNOFSA-N
XLogP3.00
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The IUPAC name of (1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one (CID 98058415) is (1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one.
What is the SMILES notation for (1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The canonical SMILES for (1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one is COc1cc2nc3n(c(=O)c2cc1OC)C[C@H]1CC[C@H](C3)N1Cc1ccccc1.
What is the InChIKey of (1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The InChIKey is SHCYRICAJOZYKD-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-28-20-11-18-19(12-21(20)29-2)24-22-10-16-8-9-17(14-26(22)23(18)27)25(16)13-15-6-4-3-5-7-15/h3-7,11-12,16-17H,8-10,13-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
(1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one has a molecular weight of 391.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one is sourced from PubChem (CID 98058415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).