6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one

C18H18FN3O2S — CID 57415615

IUPAC6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one
SMILESC[C@H]1OC[C@]2(c3cc(-c4cccc(=O)[nH]4)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C18H18FN3O2S/c1-10-13-8-25-17(20)22-18(13,9-24-10)12-7-11(5-6-14(12)19)15-3-2-4-16(23)21-15/h2-7,10,13H,8-9H2,1H3,(H2,20,22)(H,21,23)/t10-,13-,18-/m1/s1
InChIKeyIGKFANLNSAIWGB-AJAPIDPKSA-N
MW359.43 g/mol
LogP2.47
Rot. Bonds2

About 6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one

6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one (PubChem CID 57415615) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one
PubChem CID57415615
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one
SMILESC[C@H]1OC[C@]2(c3cc(-c4cccc(=O)[nH]4)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C18H18FN3O2S/c1-10-13-8-25-17(20)22-18(13,9-24-10)12-7-11(5-6-14(12)19)15-3-2-4-16(23)21-15/h2-7,10,13H,8-9H2,1H3,(H2,20,22)(H,21,23)/t10-,13-,18-/m1/s1
InChIKeyIGKFANLNSAIWGB-AJAPIDPKSA-N
XLogP2.47
TPSA80.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one with MolForge

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Related Compounds

N-[(4aS,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 57827703
(4aS,5R,7aS)-7a-(2-fluoro-5-phenylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 57415245
(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 57415246
(4aS,5R,7aS)-5-Methyl-7a-(2',4,5'-trifluoro-[1,1'-biphenyl]-3-yl)-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]thiazin-2-amine
CID 57415376
N-[(4aS,5R,7aS)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 57827128
N-[(4aS,7R,7aS)-7a-(2-fluorophenyl)-7-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 57827211
N-[(4aS,7S,7aS)-7a-(2-fluorophenyl)-7-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 57827619
N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 67477644
N-[(5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 68150914
N-[7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 68443715
N-[5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 68445855
N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 70259655

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one?
The IUPAC name of 6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one (CID 57415615) is 6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one?
The canonical SMILES for 6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one is C[C@H]1OC[C@]2(c3cc(-c4cccc(=O)[nH]4)ccc3F)N=C(N)SC[C@H]12.
What is the InChIKey of 6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one?
The InChIKey is IGKFANLNSAIWGB-AJAPIDPKSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-10-13-8-25-17(20)22-18(13,9-24-10)12-7-11(5-6-14(12)19)15-3-2-4-16(23)21-15/h2-7,10,13H,8-9H2,1H3,(H2,20,22)(H,21,23)/t10-,13-,18-/m1/s1.
What are the key properties of 6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one?
6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one has a molecular weight of 359.43 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one is sourced from PubChem (CID 57415615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).