7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine

C22H18FN3OS — CID 90096223

IUPAC7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine
SMILESCc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)N(C)CCO3)ccc1F
InChIInChI=1S/C22H18FN3OS/c1-13-9-15(3-5-17(13)23)21-16(11-19-22(25-21)27-8-7-26(19)2)14-4-6-18-20(10-14)28-12-24-18/h3-6,9-12H,7-8H2,1-2H3
InChIKeyWIWKIHVLWQLBKC-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.30
Rot. Bonds2

About 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine

7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine (PubChem CID 90096223) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine.

Molecular Properties

Compound Name7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine
PubChem CID90096223
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC Name7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine
SMILESCc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)N(C)CCO3)ccc1F
InChIInChI=1S/C22H18FN3OS/c1-13-9-15(3-5-17(13)23)21-16(11-19-22(25-21)27-8-7-26(19)2)14-4-6-18-20(10-14)28-12-24-18/h3-6,9-12H,7-8H2,1-2H3
InChIKeyWIWKIHVLWQLBKC-UHFFFAOYSA-N
XLogP5.30
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine?
The IUPAC name of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine (CID 90096223) is 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine.
What is the SMILES notation for 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine?
The canonical SMILES for 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine is Cc1cc(-c2nc3c(cc2-c2ccc4ncsc4c2)N(C)CCO3)ccc1F.
What is the InChIKey of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine?
The InChIKey is WIWKIHVLWQLBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-13-9-15(3-5-17(13)23)21-16(11-19-22(25-21)27-8-7-26(19)2)14-4-6-18-20(10-14)28-12-24-18/h3-6,9-12H,7-8H2,1-2H3.
What are the key properties of 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine?
7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine has a molecular weight of 391.47 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine is sourced from PubChem (CID 90096223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).