(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone

C16H16N2O2 — CID 110872036

IUPAC(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
SMILESCC1c2ccccc2OCCN1C(=O)c1cccnc1
InChIInChI=1S/C16H16N2O2/c1-12-14-6-2-3-7-15(14)20-10-9-18(12)16(19)13-5-4-8-17-11-13/h2-8,11-12H,9-10H2,1H3
InChIKeyNYPFAWPNBGCOLC-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.68
Rot. Bonds1

About (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone

(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone (PubChem CID 110872036) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone.

Molecular Properties

Compound Name(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
PubChem CID110872036
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
SMILESCC1c2ccccc2OCCN1C(=O)c1cccnc1
InChIInChI=1S/C16H16N2O2/c1-12-14-6-2-3-7-15(14)20-10-9-18(12)16(19)13-5-4-8-17-11-13/h2-8,11-12H,9-10H2,1H3
InChIKeyNYPFAWPNBGCOLC-UHFFFAOYSA-N
XLogP2.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone
CID 110872018
(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-pyridin-3-ylmethanone
CID 47120180
[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride
CID 19829443
2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one
CID 164641505
[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 138024837
(2-methyl-3-phenylpyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 110868702
(2,5-dimethylmorpholin-4-yl)-pyridin-3-ylmethanone
CID 110727642
(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-3-ylmethanone
CID 110639185
[(2S,4S)-4-hydroxy-2-methylpiperidin-1-yl]-pyridin-3-ylmethanone
CID 136582250
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone
CID 136554164
11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl(pyridin-3-yl)methanone
CID 122270369
[2-(chloromethyl)-5-methylmorpholin-4-yl]-pyridin-3-ylmethanone
CID 81211730

Frequently Asked Questions

What is the IUPAC name of (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone?
The IUPAC name of (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone (CID 110872036) is (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone.
What is the SMILES notation for (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone?
The canonical SMILES for (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone is CC1c2ccccc2OCCN1C(=O)c1cccnc1.
What is the InChIKey of (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone?
The InChIKey is NYPFAWPNBGCOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-12-14-6-2-3-7-15(14)20-10-9-18(12)16(19)13-5-4-8-17-11-13/h2-8,11-12H,9-10H2,1H3.
What are the key properties of (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone?
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone has a molecular weight of 268.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone is sourced from PubChem (CID 110872036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).