[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate

C21H12ClN5O4 — CID 23343645

IUPAC[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate
SMILESO=C(Oc1ccccc1)OC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C21H12ClN5O4/c22-14-8-6-12-7-9-15(26-18(12)25-14)27-19(28)16-17(24-11-10-23-16)20(27)31-21(29)30-13-4-2-1-3-5-13/h1-11,20H
InChIKeyLMIXRIDQXIGFPG-UHFFFAOYSA-N
MW433.81 g/mol
LogP3.95
Rot. Bonds3

About [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate

[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate (PubChem CID 23343645) has the molecular formula C21H12ClN5O4 and a molecular weight of 433.81 g/mol. Its IUPAC name is [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate.

Molecular Properties

Compound Name[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate
PubChem CID23343645
Molecular FormulaC21H12ClN5O4
Molecular Weight433.81 g/mol
Exact Mass433.06
IUPAC Name[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate
SMILESO=C(Oc1ccccc1)OC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C21H12ClN5O4/c22-14-8-6-12-7-9-15(26-18(12)25-14)27-19(28)16-17(24-11-10-23-16)20(27)31-21(29)30-13-4-2-1-3-5-13/h1-11,20H
InChIKeyLMIXRIDQXIGFPG-UHFFFAOYSA-N
XLogP3.95
TPSA107.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate?
The IUPAC name of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate (CID 23343645) is [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate.
What is the SMILES notation for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate?
The canonical SMILES for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate is O=C(Oc1ccccc1)OC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1.
What is the InChIKey of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate?
The InChIKey is LMIXRIDQXIGFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN5O4/c22-14-8-6-12-7-9-15(26-18(12)25-14)27-19(28)16-17(24-11-10-23-16)20(27)31-21(29)30-13-4-2-1-3-5-13/h1-11,20H.
What are the key properties of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate?
[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate has a molecular weight of 433.81 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate is sourced from PubChem (CID 23343645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).