6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide

C21H21FN4O2S — CID 123209412

IUPAC6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide
SMILESCc1csc(NC(=O)N2CC(C)(C)OC3=C2N=C(c2cccc(F)c2)CC=C3)n1
InChIInChI=1S/C21H21FN4O2S/c1-13-11-29-19(23-13)25-20(27)26-12-21(2,3)28-17-9-5-8-16(24-18(17)26)14-6-4-7-15(22)10-14/h4-7,9-11H,8,12H2,1-3H3,(H,23,25,27)
InChIKeyNGJRZWVEVNYWSI-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.85
Rot. Bonds2

About 6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide

6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide (PubChem CID 123209412) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide
PubChem CID123209412
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide
SMILESCc1csc(NC(=O)N2CC(C)(C)OC3=C2N=C(c2cccc(F)c2)CC=C3)n1
InChIInChI=1S/C21H21FN4O2S/c1-13-11-29-19(23-13)25-20(27)26-12-21(2,3)28-17-9-5-8-16(24-18(17)26)14-6-4-7-15(22)10-14/h4-7,9-11H,8,12H2,1-3H3,(H,23,25,27)
InChIKeyNGJRZWVEVNYWSI-UHFFFAOYSA-N
XLogP4.85
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide?
The IUPAC name of 6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide (CID 123209412) is 6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide.
What is the SMILES notation for 6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide?
The canonical SMILES for 6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide is Cc1csc(NC(=O)N2CC(C)(C)OC3=C2N=C(c2cccc(F)c2)CC=C3)n1.
What is the InChIKey of 6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide?
The InChIKey is NGJRZWVEVNYWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-13-11-29-19(23-13)25-20(27)26-12-21(2,3)28-17-9-5-8-16(24-18(17)26)14-6-4-7-15(22)10-14/h4-7,9-11H,8,12H2,1-3H3,(H,23,25,27).
What are the key properties of 6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide?
6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,7-dihydro-[1,4]oxazino[3,2-b]azepine-4-carboxamide is sourced from PubChem (CID 123209412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).