(3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone

C19H20N2O2 — CID 72939982

IUPAC(3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
SMILESO=C(C1CCOc2ccccc2C1)N1CC(c2ccccn2)C1
InChIInChI=1S/C19H20N2O2/c22-19(21-12-16(13-21)17-6-3-4-9-20-17)15-8-10-23-18-7-2-1-5-14(18)11-15/h1-7,9,15-16H,8,10-13H2
InChIKeyOVHZVCTXZXAYES-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.65
Rot. Bonds2

About (3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone

(3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone (PubChem CID 72939982) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone.

Molecular Properties

Compound Name(3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
PubChem CID72939982
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
SMILESO=C(C1CCOc2ccccc2C1)N1CC(c2ccccn2)C1
InChIInChI=1S/C19H20N2O2/c22-19(21-12-16(13-21)17-6-3-4-9-20-17)15-8-10-23-18-7-2-1-5-14(18)11-15/h1-7,9,15-16H,8,10-13H2
InChIKeyOVHZVCTXZXAYES-UHFFFAOYSA-N
XLogP2.65
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97277467
[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72897722
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279754
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279755
[4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72862171
(1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97455552
[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 125156626
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl-(3-pyridin-2-ylazetidin-1-yl)methanone
CID 56883935
2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one
CID 97271968
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97443810
3,4-dihydro-2H-chromen-3-yl-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 154833769
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95761165

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone?
The IUPAC name of (3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone (CID 72939982) is (3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone.
What is the SMILES notation for (3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone?
The canonical SMILES for (3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone is O=C(C1CCOc2ccccc2C1)N1CC(c2ccccn2)C1.
What is the InChIKey of (3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone?
The InChIKey is OVHZVCTXZXAYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c22-19(21-12-16(13-21)17-6-3-4-9-20-17)15-8-10-23-18-7-2-1-5-14(18)11-15/h1-7,9,15-16H,8,10-13H2.
What are the key properties of (3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone?
(3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone has a molecular weight of 308.38 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone is sourced from PubChem (CID 72939982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).