[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone

C18H14FN3O2S — CID 99817323

IUPAC[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2cnc(-c3ccccn3)s2)c2ccc(F)cc2O1
InChIInChI=1S/C18H14FN3O2S/c1-11-10-22(14-6-5-12(19)8-15(14)24-11)18(23)16-9-21-17(25-16)13-4-2-3-7-20-13/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeySJLMZTWDWWDAPM-LLVKDONJSA-N
MW355.39 g/mol
LogP3.77
Rot. Bonds2

About [(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone

[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 99817323) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is [(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID99817323
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2cnc(-c3ccccn3)s2)c2ccc(F)cc2O1
InChIInChI=1S/C18H14FN3O2S/c1-11-10-22(14-6-5-12(19)8-15(14)24-11)18(23)16-9-21-17(25-16)13-4-2-3-7-20-13/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeySJLMZTWDWWDAPM-LLVKDONJSA-N
XLogP3.77
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 99822617
[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 99817841
[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 124697728
[(2R,3R)-2-methyl-3-morpholin-4-ylpyrrolidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 126813645
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 119335373
3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride
CID 120501638
(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120636162
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 124592696
[4-(methylamino)piperidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119562862
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 120563413
3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 95972458
[(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 125134962

Frequently Asked Questions

What is the IUPAC name of [(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone (CID 99817323) is [(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone is C[C@@H]1CN(C(=O)c2cnc(-c3ccccn3)s2)c2ccc(F)cc2O1.
What is the InChIKey of [(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is SJLMZTWDWWDAPM-LLVKDONJSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c1-11-10-22(14-6-5-12(19)8-15(14)24-11)18(23)16-9-21-17(25-16)13-4-2-3-7-20-13/h2-9,11H,10H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?
[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 355.39 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 99817323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).