ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate

C16H13FN4O3 — CID 722294

IUPACethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2c(o1)NC(N)=C(C#N)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C16H13FN4O3/c1-2-23-16(22)15-20-12-11(8-3-5-9(17)6-4-8)10(7-18)13(19)21-14(12)24-15/h3-6,11,21H,2,19H2,1H3/t11-/m0/s1
InChIKeyDKCUIKBMDZMUKB-NSHDSACASA-N
MW328.30 g/mol
LogP2.24
Rot. Bonds3

About ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate

ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate (PubChem CID 722294) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate
PubChem CID722294
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Nameethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2c(o1)NC(N)=C(C#N)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C16H13FN4O3/c1-2-23-16(22)15-20-12-11(8-3-5-9(17)6-4-8)10(7-18)13(19)21-14(12)24-15/h3-6,11,21H,2,19H2,1H3/t11-/m0/s1
InChIKeyDKCUIKBMDZMUKB-NSHDSACASA-N
XLogP2.24
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate
CID 5107788
(7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 7801512
(7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 722164
ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 6544194
5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 3596591
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
ethyl (4R)-6-amino-5-cyano-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 1238355
methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate
CID 829614
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4256930
ethyl 5-(4-fluorophenyl)-2,7-dimethyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
CID 139217355
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 792206

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate?
The IUPAC name of ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate (CID 722294) is ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate is CCOC(=O)c1nc2c(o1)NC(N)=C(C#N)[C@@H]2c1ccc(F)cc1.
What is the InChIKey of ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate?
The InChIKey is DKCUIKBMDZMUKB-NSHDSACASA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-2-23-16(22)15-20-12-11(8-3-5-9(17)6-4-8)10(7-18)13(19)21-14(12)24-15/h3-6,11,21H,2,19H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate?
ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate is sourced from PubChem (CID 722294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).