1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one

C21H23NO3 — CID 71448236

IUPAC1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one
SMILESCOc1ccc(-c2ccc3c(c2)COCC(=O)N3CC2CC2)c(C)c1
InChIInChI=1S/C21H23NO3/c1-14-9-18(24-2)6-7-19(14)16-5-8-20-17(10-16)12-25-13-21(23)22(20)11-15-3-4-15/h5-10,15H,3-4,11-13H2,1-2H3
InChIKeyGDDOVMDOVFLWNR-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.94
Rot. Bonds4

About 1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one

1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one (PubChem CID 71448236) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one
PubChem CID71448236
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one
SMILESCOc1ccc(-c2ccc3c(c2)COCC(=O)N3CC2CC2)c(C)c1
InChIInChI=1S/C21H23NO3/c1-14-9-18(24-2)6-7-19(14)16-5-8-20-17(10-16)12-25-13-21(23)22(20)11-15-3-4-15/h5-10,15H,3-4,11-13H2,1-2H3
InChIKeyGDDOVMDOVFLWNR-UHFFFAOYSA-N
XLogP3.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one
CID 71448378
1-(cyclopentylmethyl)-6-methoxyindole-2,3-dione
CID 61357084
7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one
CID 71447397
8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
CID 71728548
1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 58940664
1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
CID 71447566
2-fluoro-4-(4-methoxy-2-methylphenyl)benzaldehyde
CID 54910260
7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
CID 71448775
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methoxy-2-methylphenyl)phenyl]methanone
CID 126434367
(6S)-9-(cyclopropylmethyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529192
cyclopropylmethyl 5-(4-methoxy-2-methylphenyl)-2-[(4-methoxyphenyl)methoxy]benzoate
CID 67505198
N-(cyclopropylmethyl)-10-(4-methoxy-2-methylphenyl)-N,11-dimethyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 22177731

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one (CID 71448236) is 1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one is COc1ccc(-c2ccc3c(c2)COCC(=O)N3CC2CC2)c(C)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one?
The InChIKey is GDDOVMDOVFLWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14-9-18(24-2)6-7-19(14)16-5-8-20-17(10-16)12-25-13-21(23)22(20)11-15-3-4-15/h5-10,15H,3-4,11-13H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one?
1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 337.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71448236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).