N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide

C22H24FN5O2 — CID 167892250

IUPACN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
SMILESO=C(NC1CCCOc2ccc(F)cc21)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C22H24FN5O2/c23-16-6-7-19-17(14-16)18(4-3-13-30-19)24-22(29)27-11-8-15(9-12-27)21-26-25-20-5-1-2-10-28(20)21/h1-2,5-7,10,14-15,18H,3-4,8-9,11-13H2,(H,24,29)
InChIKeyKYRBKHGLTGMPEL-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.67
Rot. Bonds2

About N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide

N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide (PubChem CID 167892250) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
PubChem CID167892250
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC NameN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
SMILESO=C(NC1CCCOc2ccc(F)cc21)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C22H24FN5O2/c23-16-6-7-19-17(14-16)18(4-3-13-30-19)24-22(29)27-11-8-15(9-12-27)21-26-25-20-5-1-2-10-28(20)21/h1-2,5-7,10,14-15,18H,3-4,8-9,11-13H2,(H,24,29)
InChIKeyKYRBKHGLTGMPEL-UHFFFAOYSA-N
XLogP3.67
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide
CID 94578869
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 166188850
3,4-dihydro-2H-chromen-6-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119073914
[(2R)-oxolan-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35896294
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide
CID 78842126
N-benzyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 24664708
N-[(3-fluoro-4-methylphenyl)methyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 30886381
N-(2,4-difluorophenyl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide
CID 119038879
2,3-dihydro-1-benzofuran-5-yl-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 47024138
[5-fluoro-2-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 71705753
(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
CID 110477991
(2,4-difluorophenyl)-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 46528446

Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide (CID 167892250) is N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide is O=C(NC1CCCOc2ccc(F)cc21)N1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide?
The InChIKey is KYRBKHGLTGMPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c23-16-6-7-19-17(14-16)18(4-3-13-30-19)24-22(29)27-11-8-15(9-12-27)21-26-25-20-5-1-2-10-28(20)21/h1-2,5-7,10,14-15,18H,3-4,8-9,11-13H2,(H,24,29).
What are the key properties of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide?
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 3.67, 2 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)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 167892250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).