5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol

C22H21F2N3O2 — CID 90693847

IUPAC5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
SMILESCCNc1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(CCF)cc12
InChIInChI=1S/C22H21F2N3O2/c1-2-25-19-16-10-14(9-13-3-5-15(24)6-4-13)11-26-20(16)21(28)18-17(19)12-27(8-7-23)22(18)29/h3-6,10-12,25,28-29H,2,7-9H2,1H3
InChIKeyQJIDCVMTFBDZRH-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.73
Rot. Bonds6

About 5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol

5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol (PubChem CID 90693847) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol.

Molecular Properties

Compound Name5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
PubChem CID90693847
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
SMILESCCNc1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(CCF)cc12
InChIInChI=1S/C22H21F2N3O2/c1-2-25-19-16-10-14(9-13-3-5-15(24)6-4-13)11-26-20(16)21(28)18-17(19)12-27(8-7-23)22(18)29/h3-6,10-12,25,28-29H,2,7-9H2,1H3
InChIKeyQJIDCVMTFBDZRH-UHFFFAOYSA-N
XLogP4.73
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6H-Pyrido(4,3-b)carbazolium, 10-((1-carboxy-2-methylpropylidene)amino)-9-hydroxy-2,5,11-trimethyl-
CID 5487168
5-[(6-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145972499
5-[(5-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145975872
5-[(4-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145976969
2,5,11-trimethyl-6H-pyrido[3,4-h]carbazol-2-ium-7-ol
CID 44331206
5-[(7-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145966841
2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]acetic acid
CID 5490999
2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]propanoic acid
CID 5491001
1-[2-(Dimethylamino)ethyl]-4-nitrosopyrrolo[3,2-g]isoquinolin-9-ol
CID 136060666
10-[(4-Fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol
CID 91345190
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylacetamide
CID 57999910
N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide
CID 58836800

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
The IUPAC name of 5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol (CID 90693847) is 5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol.
What is the SMILES notation for 5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
The canonical SMILES for 5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol is CCNc1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(CCF)cc12.
What is the InChIKey of 5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
The InChIKey is QJIDCVMTFBDZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-2-25-19-16-10-14(9-13-3-5-15(24)6-4-13)11-26-20(16)21(28)18-17(19)12-27(8-7-23)22(18)29/h3-6,10-12,25,28-29H,2,7-9H2,1H3.
What are the key properties of 5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol has a molecular weight of 397.43 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol is sourced from PubChem (CID 90693847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).