6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C24H26FN5O3 — CID 91333276

IUPAC6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1COc2ccc(CNC[C@@H]3CCN(CCc4cc5ccc(F)cc5[nH]c4=O)C3)nc2N1
InChIInChI=1S/C24H26FN5O3/c25-18-2-1-16-9-17(24(32)28-20(16)10-18)6-8-30-7-5-15(13-30)11-26-12-19-3-4-21-23(27-19)29-22(31)14-33-21/h1-4,9-10,15,26H,5-8,11-14H2,(H,28,32)(H,27,29,31)/t15-/m0/s1
InChIKeyXCAPBJLMGWCPQK-HNNXBMFYSA-N
MW451.50 g/mol
LogP2.05
Rot. Bonds7

About 6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 91333276) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID91333276
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1COc2ccc(CNC[C@@H]3CCN(CCc4cc5ccc(F)cc5[nH]c4=O)C3)nc2N1
InChIInChI=1S/C24H26FN5O3/c25-18-2-1-16-9-17(24(32)28-20(16)10-18)6-8-30-7-5-15(13-30)11-26-12-19-3-4-21-23(27-19)29-22(31)14-33-21/h1-4,9-10,15,26H,5-8,11-14H2,(H,28,32)(H,27,29,31)/t15-/m0/s1
InChIKeyXCAPBJLMGWCPQK-HNNXBMFYSA-N
XLogP2.05
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 91333276) is 6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is O=C1COc2ccc(CNC[C@@H]3CCN(CCc4cc5ccc(F)cc5[nH]c4=O)C3)nc2N1.
What is the InChIKey of 6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is XCAPBJLMGWCPQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c25-18-2-1-16-9-17(24(32)28-20(16)10-18)6-8-30-7-5-15(13-30)11-26-12-19-3-4-21-23(27-19)29-22(31)14-33-21/h1-4,9-10,15,26H,5-8,11-14H2,(H,28,32)(H,27,29,31)/t15-/m0/s1.
What are the key properties of 6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 451.50 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 91333276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).