2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

C18H20N2O3 — CID 136541072

IUPAC2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCOc1cccc(CC(=O)N2Cc3ccccc3OCC2C)n1
InChIInChI=1S/C18H20N2O3/c1-13-12-23-16-8-4-3-6-14(16)11-20(13)18(21)10-15-7-5-9-17(19-15)22-2/h3-9,13H,10-12H2,1-2H3
InChIKeyVABARRUWXQIZRZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.44
Rot. Bonds3

About 2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 136541072) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID136541072
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCOc1cccc(CC(=O)N2Cc3ccccc3OCC2C)n1
InChIInChI=1S/C18H20N2O3/c1-13-12-23-16-8-4-3-6-14(16)11-20(13)18(21)10-15-7-5-9-17(19-15)22-2/h3-9,13H,10-12H2,1-2H3
InChIKeyVABARRUWXQIZRZ-UHFFFAOYSA-N
XLogP2.44
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone with MolForge

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Related Compounds

2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]benzamide
CID 167758045
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 125137413
N-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]pyridine-2-carboxamide
CID 167757239
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone
CID 139001619
N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 127809455
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
CID 125138627
[1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 126808107
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone
CID 136522412
4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid
CID 122022893
1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 129350063
1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 128964220
(2R)-1-[(3R)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 125140997

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 136541072) is 2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is COc1cccc(CC(=O)N2Cc3ccccc3OCC2C)n1.
What is the InChIKey of 2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is VABARRUWXQIZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-12-23-16-8-4-3-6-14(16)11-20(13)18(21)10-15-7-5-9-17(19-15)22-2/h3-9,13H,10-12H2,1-2H3.
What are the key properties of 2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 312.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 136541072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).