5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one

C19H25FN4O3 — CID 166745482

IUPAC5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one
SMILESC[C@H]1CN([C@@H](C)C2CCC(N)CC2)c2cc(-c3n[nH]c(=O)o3)cc(F)c2O1
InChIInChI=1S/C19H25FN4O3/c1-10-9-24(11(2)12-3-5-14(21)6-4-12)16-8-13(7-15(20)17(16)26-10)18-22-23-19(25)27-18/h7-8,10-12,14H,3-6,9,21H2,1-2H3,(H,23,25)/t10-,11-,12?,14?/m0/s1
InChIKeyNFKFQMALJUFJHT-PZFKGIAWSA-N
MW376.43 g/mol
LogP2.66
Rot. Bonds3

About 5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one

5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 166745482) has the molecular formula C19H25FN4O3 and a molecular weight of 376.43 g/mol. Its IUPAC name is 5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID166745482
Molecular FormulaC19H25FN4O3
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Name5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one
SMILESC[C@H]1CN([C@@H](C)C2CCC(N)CC2)c2cc(-c3n[nH]c(=O)o3)cc(F)c2O1
InChIInChI=1S/C19H25FN4O3/c1-10-9-24(11(2)12-3-5-14(21)6-4-12)16-8-13(7-15(20)17(16)26-10)18-22-23-19(25)27-18/h7-8,10-12,14H,3-6,9,21H2,1-2H3,(H,23,25)/t10-,11-,12?,14?/m0/s1
InChIKeyNFKFQMALJUFJHT-PZFKGIAWSA-N
XLogP2.66
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one (CID 166745482) is 5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one is C[C@H]1CN([C@@H](C)C2CCC(N)CC2)c2cc(-c3n[nH]c(=O)o3)cc(F)c2O1.
What is the InChIKey of 5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is NFKFQMALJUFJHT-PZFKGIAWSA-N. The full InChI is InChI=1S/C19H25FN4O3/c1-10-9-24(11(2)12-3-5-14(21)6-4-12)16-8-13(7-15(20)17(16)26-10)18-22-23-19(25)27-18/h7-8,10-12,14H,3-6,9,21H2,1-2H3,(H,23,25)/t10-,11-,12?,14?/m0/s1.
What are the key properties of 5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one?
5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 376.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166745482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).