[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone

C18H19FN2O2 — CID 94643322

IUPAC[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone
SMILESCc1nc2cc(F)ccc2cc1C(=O)N1CCO[C@H]2CCC[C@H]21
InChIInChI=1S/C18H19FN2O2/c1-11-14(9-12-5-6-13(19)10-15(12)20-11)18(22)21-7-8-23-17-4-2-3-16(17)21/h5-6,9-10,16-17H,2-4,7-8H2,1H3/t16-,17+/m1/s1
InChIKeyNBCLIEABDLFMJB-SJORKVTESA-N
MW314.36 g/mol
LogP3.08
Rot. Bonds1

About [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone

[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone (PubChem CID 94643322) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone
PubChem CID94643322
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone
SMILESCc1nc2cc(F)ccc2cc1C(=O)N1CCO[C@H]2CCC[C@H]21
InChIInChI=1S/C18H19FN2O2/c1-11-14(9-12-5-6-13(19)10-15(12)20-11)18(22)21-7-8-23-17-4-2-3-16(17)21/h5-6,9-10,16-17H,2-4,7-8H2,1H3/t16-,17+/m1/s1
InChIKeyNBCLIEABDLFMJB-SJORKVTESA-N
XLogP3.08
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(7-fluoro-2-methylquinolin-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 78838342
(2,4-dimethylpiperazin-1-yl)-(7-fluoro-2-methylquinolin-3-yl)methanone
CID 71877137
3-[(2R)-1-(7-fluoro-2-methylquinoline-3-carbonyl)piperidin-2-yl]propanoic acid
CID 124697534
(7-fluoro-2-methylquinolin-3-yl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 18127031
(7-fluoro-2-methylquinolin-3-yl)-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 56825019
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-bromo-2-fluorophenyl)methanone
CID 54979438
(2-bromo-4-fluorophenyl)-[2-(oxolan-2-yl)pyrrolidin-1-yl]methanone
CID 122140221
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 103940131
ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate
CID 46808248
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone
CID 62059666
N-[[(3R)-1-(7-fluoro-2-methylquinoline-3-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51942305

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone (CID 94643322) is [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone is Cc1nc2cc(F)ccc2cc1C(=O)N1CCO[C@H]2CCC[C@H]21.
What is the InChIKey of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone?
The InChIKey is NBCLIEABDLFMJB-SJORKVTESA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-11-14(9-12-5-6-13(19)10-15(12)20-11)18(22)21-7-8-23-17-4-2-3-16(17)21/h5-6,9-10,16-17H,2-4,7-8H2,1H3/t16-,17+/m1/s1.
What are the key properties of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone?
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone has a molecular weight of 314.36 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone is sourced from PubChem (CID 94643322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).