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

C19H15FN4O3 — CID 3375006

IUPAC3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(C=Nn2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1OC
InChIInChI=1S/C19H15FN4O3/c1-26-15-6-3-11(7-16(15)27-2)9-22-24-10-21-17-13-8-12(20)4-5-14(13)23-18(17)19(24)25/h3-10,23H,1-2H3
InChIKeyHMEVKZXRMXASEQ-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.92
Rot. Bonds4

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

3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 3375006) has the molecular formula C19H15FN4O3 and a molecular weight of 366.35 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
PubChem CID3375006
Molecular FormulaC19H15FN4O3
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC Name3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(C=Nn2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1OC
InChIInChI=1S/C19H15FN4O3/c1-26-15-6-3-11(7-16(15)27-2)9-22-24-10-21-17-13-8-12(20)4-5-14(13)23-18(17)19(24)25/h3-10,23H,1-2H3
InChIKeyHMEVKZXRMXASEQ-UHFFFAOYSA-N
XLogP2.92
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one (CID 3375006) is 3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one is COc1ccc(C=Nn2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is HMEVKZXRMXASEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3/c1-26-15-6-3-11(7-16(15)27-2)9-22-24-10-21-17-13-8-12(20)4-5-14(13)23-18(17)19(24)25/h3-10,23H,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 366.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 3375006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).