(2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione

C23H18N4O3 — CID 135622827

IUPAC(2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
SMILESC=CCOc1ccccc1[C@@H]1C2=C(Nc3nc(N)[nH]c(=O)c31)c1ccccc1C2=O
InChIInChI=1S/C23H18N4O3/c1-2-11-30-15-10-6-5-9-14(15)16-17-19(12-7-3-4-8-13(12)20(17)28)25-21-18(16)22(29)27-23(24)26-21/h2-10,16H,1,11H2,(H4,24,25,26,27,29)/t16-/m1/s1
InChIKeyBWVUZAXEULFEBT-MRXNPFEDSA-N
MW398.42 g/mol
LogP3.08
Rot. Bonds4

About (2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione

(2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione (PubChem CID 135622827) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione.

Molecular Properties

Compound Name(2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
PubChem CID135622827
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name(2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
SMILESC=CCOc1ccccc1[C@@H]1C2=C(Nc3nc(N)[nH]c(=O)c31)c1ccccc1C2=O
InChIInChI=1S/C23H18N4O3/c1-2-11-30-15-10-6-5-9-14(15)16-17-19(12-7-3-4-8-13(12)20(17)28)25-21-18(16)22(29)27-23(24)26-21/h2-10,16H,1,11H2,(H4,24,25,26,27,29)/t16-/m1/s1
InChIKeyBWVUZAXEULFEBT-MRXNPFEDSA-N
XLogP3.08
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The IUPAC name of (2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione (CID 135622827) is (2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione.
What is the SMILES notation for (2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The canonical SMILES for (2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione is C=CCOc1ccccc1[C@@H]1C2=C(Nc3nc(N)[nH]c(=O)c31)c1ccccc1C2=O.
What is the InChIKey of (2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The InChIKey is BWVUZAXEULFEBT-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H18N4O3/c1-2-11-30-15-10-6-5-9-14(15)16-17-19(12-7-3-4-8-13(12)20(17)28)25-21-18(16)22(29)27-23(24)26-21/h2-10,16H,1,11H2,(H4,24,25,26,27,29)/t16-/m1/s1.
What are the key properties of (2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
(2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione has a molecular weight of 398.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione is sourced from PubChem (CID 135622827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).