(3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C20H17FN2O4 — CID 163214367

IUPAC(3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCOc1cc(/C=C2\CCn3c2nc2ccc(F)cc2c3=O)cc(OC)c1O
InChIInChI=1S/C20H17FN2O4/c1-26-16-8-11(9-17(27-2)18(16)24)7-12-5-6-23-19(12)22-15-4-3-13(21)10-14(15)20(23)25/h3-4,7-10,24H,5-6H2,1-2H3/b12-7+
InChIKeyNLXAIBRHQZBSLZ-KPKJPENVSA-N
MW368.36 g/mol
LogP3.20
Rot. Bonds3

About (3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 163214367) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is (3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID163214367
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name(3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCOc1cc(/C=C2\CCn3c2nc2ccc(F)cc2c3=O)cc(OC)c1O
InChIInChI=1S/C20H17FN2O4/c1-26-16-8-11(9-17(27-2)18(16)24)7-12-5-6-23-19(12)22-15-4-3-13(21)10-14(15)20(23)25/h3-4,7-10,24H,5-6H2,1-2H3/b12-7+
InChIKeyNLXAIBRHQZBSLZ-KPKJPENVSA-N
XLogP3.20
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 163214367) is (3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is COc1cc(/C=C2\CCn3c2nc2ccc(F)cc2c3=O)cc(OC)c1O.
What is the InChIKey of (3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is NLXAIBRHQZBSLZ-KPKJPENVSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-26-16-8-11(9-17(27-2)18(16)24)7-12-5-6-23-19(12)22-15-4-3-13(21)10-14(15)20(23)25/h3-4,7-10,24H,5-6H2,1-2H3/b12-7+.
What are the key properties of (3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 368.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 163214367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).