N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide

C21H19FN2O2S — CID 71937648

IUPACN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
SMILESCc1nc(-c2cccs2)ccc1C(=O)NC1CCCOc2ccc(F)cc21
InChIInChI=1S/C21H19FN2O2S/c1-13-15(7-8-18(23-13)20-5-3-11-27-20)21(25)24-17-4-2-10-26-19-9-6-14(22)12-16(17)19/h3,5-9,11-12,17H,2,4,10H2,1H3,(H,24,25)
InChIKeyPDUVZHZGKILMJZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.90
Rot. Bonds3

About N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide

N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide (PubChem CID 71937648) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
PubChem CID71937648
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC NameN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
SMILESCc1nc(-c2cccs2)ccc1C(=O)NC1CCCOc2ccc(F)cc21
InChIInChI=1S/C21H19FN2O2S/c1-13-15(7-8-18(23-13)20-5-3-11-27-20)21(25)24-17-4-2-10-26-19-9-6-14(22)12-16(17)19/h3,5-9,11-12,17H,2,4,10H2,1H3,(H,24,25)
InChIKeyPDUVZHZGKILMJZ-UHFFFAOYSA-N
XLogP4.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide?
The IUPAC name of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide (CID 71937648) is N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide is Cc1nc(-c2cccs2)ccc1C(=O)NC1CCCOc2ccc(F)cc21.
What is the InChIKey of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide?
The InChIKey is PDUVZHZGKILMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-13-15(7-8-18(23-13)20-5-3-11-27-20)21(25)24-17-4-2-10-26-19-9-6-14(22)12-16(17)19/h3,5-9,11-12,17H,2,4,10H2,1H3,(H,24,25).
What are the key properties of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide?
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 71937648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).