6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one

C18H24FN3O2 — CID 97190797

IUPAC6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one
SMILESCOCCN1CC[C@H](CNCc2cc(=O)c3cc(F)ccc3[nH]2)C1
InChIInChI=1S/C18H24FN3O2/c1-24-7-6-22-5-4-13(12-22)10-20-11-15-9-18(23)16-8-14(19)2-3-17(16)21-15/h2-3,8-9,13,20H,4-7,10-12H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyITMGWOOTIWNZFU-CYBMUJFWSA-N
MW333.41 g/mol
LogP1.73
Rot. Bonds7

About 6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one

6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one (PubChem CID 97190797) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one
PubChem CID97190797
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one
SMILESCOCCN1CC[C@H](CNCc2cc(=O)c3cc(F)ccc3[nH]2)C1
InChIInChI=1S/C18H24FN3O2/c1-24-7-6-22-5-4-13(12-22)10-20-11-15-9-18(23)16-8-14(19)2-3-17(16)21-15/h2-3,8-9,13,20H,4-7,10-12H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyITMGWOOTIWNZFU-CYBMUJFWSA-N
XLogP1.73
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one?
The IUPAC name of 6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one (CID 97190797) is 6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one is COCCN1CC[C@H](CNCc2cc(=O)c3cc(F)ccc3[nH]2)C1.
What is the InChIKey of 6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one?
The InChIKey is ITMGWOOTIWNZFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-24-7-6-22-5-4-13(12-22)10-20-11-15-9-18(23)16-8-14(19)2-3-17(16)21-15/h2-3,8-9,13,20H,4-7,10-12H2,1H3,(H,21,23)/t13-/m1/s1.
What are the key properties of 6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one?
6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one has a molecular weight of 333.41 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 97190797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).