methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate

C19H21FN4O2S — CID 135177409

IUPACmethyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate
SMILESCOc1ccc(/N=C(\SC)N2CC(N3CCOc4cc(F)ccc43)C2)cn1
InChIInChI=1S/C19H21FN4O2S/c1-25-18-6-4-14(10-21-18)22-19(27-2)23-11-15(12-23)24-7-8-26-17-9-13(20)3-5-16(17)24/h3-6,9-10,15H,7-8,11-12H2,1-2H3/b22-19-
InChIKeyUBUWHVMWRUPLDY-QOCHGBHMSA-N
MW388.47 g/mol
LogP3.16
Rot. Bonds3

About methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate

methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate (PubChem CID 135177409) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate
PubChem CID135177409
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Namemethyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate
SMILESCOc1ccc(/N=C(\SC)N2CC(N3CCOc4cc(F)ccc43)C2)cn1
InChIInChI=1S/C19H21FN4O2S/c1-25-18-6-4-14(10-21-18)22-19(27-2)23-11-15(12-23)24-7-8-26-17-9-13(20)3-5-16(17)24/h3-6,9-10,15H,7-8,11-12H2,1-2H3/b22-19-
InChIKeyUBUWHVMWRUPLDY-QOCHGBHMSA-N
XLogP3.16
TPSA50.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate
CID 146797453
methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate
CID 135192982
7-fluoro-4-[1-(6-methoxy-3-pyridinyl)azetidin-3-yl]-1,4-benzoxazin-3-one
CID 150428949
methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate
CID 135192915
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone
CID 126779738
[(2R)-2-(6-fluoroisoquinolin-3-yl)morpholin-4-yl]-(6-methoxy-3-pyridinyl)methanone
CID 92598325
5-[3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)azetidin-1-yl]-4-(6-methoxy-3-pyridinyl)-N-methyl-1,2,4-triazol-3-amine
CID 150904203
[5-[3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)azetidin-1-yl]-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methanamine
CID 135177595
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
CID 138699318
3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid
CID 174930741
3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide
CID 135178250
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone
CID 96500959

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate?
The IUPAC name of methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate (CID 135177409) is methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate.
What is the SMILES notation for methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate?
The canonical SMILES for methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate is COc1ccc(/N=C(\SC)N2CC(N3CCOc4cc(F)ccc43)C2)cn1.
What is the InChIKey of methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate?
The InChIKey is UBUWHVMWRUPLDY-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-25-18-6-4-14(10-21-18)22-19(27-2)23-11-15(12-23)24-7-8-26-17-9-13(20)3-5-16(17)24/h3-6,9-10,15H,7-8,11-12H2,1-2H3/b22-19-.
What are the key properties of methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate?
methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate has a molecular weight of 388.47 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate is sourced from PubChem (CID 135177409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).