4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde

C19H15FN2O3 — CID 166787456

IUPAC4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde
SMILESCc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3ccc(C=O)cc3)C1=N2
InChIInChI=1S/C19H15FN2O3/c1-11-8-16-14(9-15(11)20)17(24)19(25)6-7-22(18(19)21-16)13-4-2-12(10-23)3-5-13/h2-5,8-10,25H,6-7H2,1H3/t19-/m1/s1
InChIKeyAAYXIIQLADYXSF-LJQANCHMSA-N
MW338.34 g/mol
LogP2.81
Rot. Bonds2

About 4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde

4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde (PubChem CID 166787456) has the molecular formula C19H15FN2O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is 4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde
PubChem CID166787456
Molecular FormulaC19H15FN2O3
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Name4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde
SMILESCc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3ccc(C=O)cc3)C1=N2
InChIInChI=1S/C19H15FN2O3/c1-11-8-16-14(9-15(11)20)17(24)19(25)6-7-22(18(19)21-16)13-4-2-12(10-23)3-5-13/h2-5,8-10,25H,6-7H2,1H3/t19-/m1/s1
InChIKeyAAYXIIQLADYXSF-LJQANCHMSA-N
XLogP2.81
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde?
The IUPAC name of 4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde (CID 166787456) is 4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde.
What is the SMILES notation for 4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde?
The canonical SMILES for 4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde is Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3ccc(C=O)cc3)C1=N2.
What is the InChIKey of 4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde?
The InChIKey is AAYXIIQLADYXSF-LJQANCHMSA-N. The full InChI is InChI=1S/C19H15FN2O3/c1-11-8-16-14(9-15(11)20)17(24)19(25)6-7-22(18(19)21-16)13-4-2-12(10-23)3-5-13/h2-5,8-10,25H,6-7H2,1H3/t19-/m1/s1.
What are the key properties of 4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde?
4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde has a molecular weight of 338.34 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde is sourced from PubChem (CID 166787456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).