7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one

C19H22FN3O3 — CID 59099809

IUPAC7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one
SMILESCCn1cc(C(C)=O)c(=O)c2cc(F)c(N3CC4NCCOC4C3)cc21
InChIInChI=1S/C19H22FN3O3/c1-3-22-8-13(11(2)24)19(25)12-6-14(20)17(7-16(12)22)23-9-15-18(10-23)26-5-4-21-15/h6-8,15,18,21H,3-5,9-10H2,1-2H3
InChIKeyYLXWWVPOHBHVSZ-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.54
Rot. Bonds3

About 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one

7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one (PubChem CID 59099809) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one.

Molecular Properties

Compound Name7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one
PubChem CID59099809
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one
SMILESCCn1cc(C(C)=O)c(=O)c2cc(F)c(N3CC4NCCOC4C3)cc21
InChIInChI=1S/C19H22FN3O3/c1-3-22-8-13(11(2)24)19(25)12-6-14(20)17(7-16(12)22)23-9-15-18(10-23)26-5-4-21-15/h6-8,15,18,21H,3-5,9-10H2,1-2H3
InChIKeyYLXWWVPOHBHVSZ-UHFFFAOYSA-N
XLogP1.54
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one with MolForge

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Related Compounds

7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid
CID 18459845
sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 67896247
1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-[3-(furan-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839394
ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid
CID 144699505
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
N-(cyclopropylmethyl)-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167777571
N-cyclobutyl-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167928051
1-ethyl-6-fluoro-7-[3-(furan-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839369
1-ethyl-6-fluoro-N-(2-hydroxyethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 10959389

Frequently Asked Questions

What is the IUPAC name of 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one?
The IUPAC name of 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one (CID 59099809) is 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one.
What is the SMILES notation for 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one?
The canonical SMILES for 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one is CCn1cc(C(C)=O)c(=O)c2cc(F)c(N3CC4NCCOC4C3)cc21.
What is the InChIKey of 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one?
The InChIKey is YLXWWVPOHBHVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-3-22-8-13(11(2)24)19(25)12-6-14(20)17(7-16(12)22)23-9-15-18(10-23)26-5-4-21-15/h6-8,15,18,21H,3-5,9-10H2,1-2H3.
What are the key properties of 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one?
7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one has a molecular weight of 359.40 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one is sourced from PubChem (CID 59099809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).