9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one

C20H12F2N4O — CID 67485890

IUPAC9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESNc1c2c(nc3c(-c4ccc(F)nc4F)cccc13)CN(C1=CC=C1)C2=O
InChIInChI=1S/C20H12F2N4O/c21-15-8-7-12(19(22)25-15)11-5-2-6-13-17(23)16-14(24-18(11)13)9-26(20(16)27)10-3-1-4-10/h1-8H,9H2,(H2,23,24)
InChIKeyONDRSKJRPGYKST-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.57
Rot. Bonds2

About 9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one

9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 67485890) has the molecular formula C20H12F2N4O and a molecular weight of 362.34 g/mol. Its IUPAC name is 9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID67485890
Molecular FormulaC20H12F2N4O
Molecular Weight362.34 g/mol
Exact Mass362.10
IUPAC Name9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESNc1c2c(nc3c(-c4ccc(F)nc4F)cccc13)CN(C1=CC=C1)C2=O
InChIInChI=1S/C20H12F2N4O/c21-15-8-7-12(19(22)25-15)11-5-2-6-13-17(23)16-14(24-18(11)13)9-26(20(16)27)10-3-1-4-10/h1-8H,9H2,(H2,23,24)
InChIKeyONDRSKJRPGYKST-UHFFFAOYSA-N
XLogP3.57
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one (CID 67485890) is 9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one is Nc1c2c(nc3c(-c4ccc(F)nc4F)cccc13)CN(C1=CC=C1)C2=O.
What is the InChIKey of 9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is ONDRSKJRPGYKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N4O/c21-15-8-7-12(19(22)25-15)11-5-2-6-13-17(23)16-14(24-18(11)13)9-26(20(16)27)10-3-1-4-10/h1-8H,9H2,(H2,23,24).
What are the key properties of 9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 362.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-(cyclobutadienyl)-5-(2,6-difluoro-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 67485890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).