6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one

C22H24FN3O3 — CID 169212898

IUPAC6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc3c(=O)[nH]cc(C(C)C)c3cc12
InChIInChI=1S/C22H24FN3O3/c1-4-13-18(26-21(28)19(13)23)10-29-22-14-8-15-16(7-12(14)5-6-24-22)20(27)25-9-17(15)11(2)3/h5-9,11,13,18-19H,4,10H2,1-3H3,(H,25,27)(H,26,28)/t13-,18+,19-/m0/s1
InChIKeyZUCBUDQHWFXTRP-BKTGTZMESA-N
MW397.45 g/mol
LogP3.44
Rot. Bonds5

About 6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one

6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one (PubChem CID 169212898) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one.

Molecular Properties

Compound Name6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one
PubChem CID169212898
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc3c(=O)[nH]cc(C(C)C)c3cc12
InChIInChI=1S/C22H24FN3O3/c1-4-13-18(26-21(28)19(13)23)10-29-22-14-8-15-16(7-12(14)5-6-24-22)20(27)25-9-17(15)11(2)3/h5-9,11,13,18-19H,4,10H2,1-3H3,(H,25,27)(H,26,28)/t13-,18+,19-/m0/s1
InChIKeyZUCBUDQHWFXTRP-BKTGTZMESA-N
XLogP3.44
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414016
1-[[(2S,3R,4R)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414556
8-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-2-methoxy-1,7-naphthyridine-3-carbonitrile
CID 139386226
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide
CID 138727748
5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxy-1,6-naphthyridine-2-carboxamide
CID 126622174
4-ethyl-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
CID 169212825
1-[(Z)-2-aminoethenyl]-8-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-2,7-naphthyridine-3-carbaldehyde
CID 155581782
1-[[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-8-methylimidazo[1,2-a][1,7]naphthyridine-6-carboxamide
CID 170133997
1-[[(2S,3R,4R)-4-amino-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414818
1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid
CID 126622132
1-[[(2S,3S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 155582589
4-ethyl-3-fluoro-5-[(6-methoxy-7-methylquinolin-4-yl)oxymethyl]pyrrolidin-2-one
CID 166972582

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one?
The IUPAC name of 6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one (CID 169212898) is 6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one.
What is the SMILES notation for 6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one?
The canonical SMILES for 6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc3c(=O)[nH]cc(C(C)C)c3cc12.
What is the InChIKey of 6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one?
The InChIKey is ZUCBUDQHWFXTRP-BKTGTZMESA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-4-13-18(26-21(28)19(13)23)10-29-22-14-8-15-16(7-12(14)5-6-24-22)20(27)25-9-17(15)11(2)3/h5-9,11,13,18-19H,4,10H2,1-3H3,(H,25,27)(H,26,28)/t13-,18+,19-/m0/s1.
What are the key properties of 6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one?
6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one has a molecular weight of 397.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one is sourced from PubChem (CID 169212898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).