8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

C18H13FN4O3 — CID 2021621

IUPAC8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cc(C=Nn2cnc3c([nH]c4ccc(F)cc43)c2=O)ccc1O
InChIInChI=1S/C18H13FN4O3/c1-26-15-6-10(2-5-14(15)24)8-21-23-9-20-16-12-7-11(19)3-4-13(12)22-17(16)18(23)25/h2-9,22,24H,1H3
InChIKeyZHQXFESGVRZSPH-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.61
Rot. Bonds3

About 8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 2021621) has the molecular formula C18H13FN4O3 and a molecular weight of 352.33 g/mol. Its IUPAC name is 8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID2021621
Molecular FormulaC18H13FN4O3
Molecular Weight352.33 g/mol
Exact Mass352.10
IUPAC Name8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cc(C=Nn2cnc3c([nH]c4ccc(F)cc43)c2=O)ccc1O
InChIInChI=1S/C18H13FN4O3/c1-26-15-6-10(2-5-14(15)24)8-21-23-9-20-16-12-7-11(19)3-4-13(12)22-17(16)18(23)25/h2-9,22,24H,1H3
InChIKeyZHQXFESGVRZSPH-UHFFFAOYSA-N
XLogP2.61
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (CID 2021621) is 8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is COc1cc(C=Nn2cnc3c([nH]c4ccc(F)cc43)c2=O)ccc1O.
What is the InChIKey of 8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is ZHQXFESGVRZSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3/c1-26-15-6-10(2-5-14(15)24)8-21-23-9-20-16-12-7-11(19)3-4-13(12)22-17(16)18(23)25/h2-9,22,24H,1H3.
What are the key properties of 8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 352.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 2021621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).