4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine

C18H23N3O2 — CID 126813353

IUPAC4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
SMILESCOc1ncc(CN2Cc3ccccc3OC(C)(C)C2)c(C)n1
InChIInChI=1S/C18H23N3O2/c1-13-15(9-19-17(20-13)22-4)11-21-10-14-7-5-6-8-16(14)23-18(2,3)12-21/h5-9H,10-12H2,1-4H3
InChIKeyQOLSGBBWSVCJAS-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.97
Rot. Bonds3

About 4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine

4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine (PubChem CID 126813353) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
PubChem CID126813353
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
SMILESCOc1ncc(CN2Cc3ccccc3OC(C)(C)C2)c(C)n1
InChIInChI=1S/C18H23N3O2/c1-13-15(9-19-17(20-13)22-4)11-21-10-14-7-5-6-8-16(14)23-18(2,3)12-21/h5-9H,10-12H2,1-4H3
InChIKeyQOLSGBBWSVCJAS-UHFFFAOYSA-N
XLogP2.97
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine with MolForge

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Related Compounds

4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
CID 126813356
4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
CID 126813554
3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one
CID 126810263
2,2-dimethyl-4-[(1-methylsulfanylcyclopropyl)methyl]-3,5-dihydro-1,4-benzoxazepine
CID 154803072
4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
CID 126813378
2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine
CID 130304754
2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine
CID 137387692
5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid
CID 122057527
2-[[2-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)acetyl]amino]-N-methyl-2-phenylacetamide
CID 126811596
4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
CID 171667283
N-methyl-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
CID 92595801
N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167901243

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
The IUPAC name of 4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine (CID 126813353) is 4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine.
What is the SMILES notation for 4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
The canonical SMILES for 4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine is COc1ncc(CN2Cc3ccccc3OC(C)(C)C2)c(C)n1.
What is the InChIKey of 4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
The InChIKey is QOLSGBBWSVCJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-15(9-19-17(20-13)22-4)11-21-10-14-7-5-6-8-16(14)23-18(2,3)12-21/h5-9H,10-12H2,1-4H3.
What are the key properties of 4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine has a molecular weight of 313.40 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine is sourced from PubChem (CID 126813353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).