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

C20H17FN4O4 — CID 6882952

IUPAC8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cc(/C=N/n2cnc3c([nH]c4ccc(F)cc43)c2=O)cc(OC)c1OC
InChIInChI=1S/C20H17FN4O4/c1-27-15-6-11(7-16(28-2)19(15)29-3)9-23-25-10-22-17-13-8-12(21)4-5-14(13)24-18(17)20(25)26/h4-10,24H,1-3H3/b23-9+
InChIKeyGUEURFOPLQGGFT-NUGSKGIGSA-N
MW396.38 g/mol
LogP2.92
Rot. Bonds5

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

8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 6882952) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID6882952
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cc(/C=N/n2cnc3c([nH]c4ccc(F)cc43)c2=O)cc(OC)c1OC
InChIInChI=1S/C20H17FN4O4/c1-27-15-6-11(7-16(28-2)19(15)29-3)9-23-25-10-22-17-13-8-12(21)4-5-14(13)24-18(17)20(25)26/h4-10,24H,1-3H3/b23-9+
InChIKeyGUEURFOPLQGGFT-NUGSKGIGSA-N
XLogP2.92
TPSA90.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (CID 6882952) is 8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is COc1cc(/C=N/n2cnc3c([nH]c4ccc(F)cc43)c2=O)cc(OC)c1OC.
What is the InChIKey of 8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is GUEURFOPLQGGFT-NUGSKGIGSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-27-15-6-11(7-16(28-2)19(15)29-3)9-23-25-10-22-17-13-8-12(21)4-5-14(13)24-18(17)20(25)26/h4-10,24H,1-3H3/b23-9+.
What are the key properties of 8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 396.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 6882952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).