N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C18H20FN3O2S — CID 75405558

IUPACN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(NC1CCCOc2ccc(F)cc21)C1CCCN1c1nccs1
InChIInChI=1S/C18H20FN3O2S/c19-12-5-6-16-13(11-12)14(3-2-9-24-16)21-17(23)15-4-1-8-22(15)18-20-7-10-25-18/h5-7,10-11,14-15H,1-4,8-9H2,(H,21,23)
InChIKeyLYLQAIBYOXUVMJ-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.28
Rot. Bonds3

About N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 75405558) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID75405558
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC NameN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(NC1CCCOc2ccc(F)cc21)C1CCCN1c1nccs1
InChIInChI=1S/C18H20FN3O2S/c19-12-5-6-16-13(11-12)14(3-2-9-24-16)21-17(23)15-4-1-8-22(15)18-20-7-10-25-18/h5-7,10-11,14-15H,1-4,8-9H2,(H,21,23)
InChIKeyLYLQAIBYOXUVMJ-UHFFFAOYSA-N
XLogP3.28
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 75405558) is N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(NC1CCCOc2ccc(F)cc21)C1CCCN1c1nccs1.
What is the InChIKey of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is LYLQAIBYOXUVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c19-12-5-6-16-13(11-12)14(3-2-9-24-16)21-17(23)15-4-1-8-22(15)18-20-7-10-25-18/h5-7,10-11,14-15H,1-4,8-9H2,(H,21,23).
What are the key properties of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 75405558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).