5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid

C17H21NO4 — CID 122440541

IUPAC5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid
SMILESCC1c2cc(C(=O)O)ccc2OCCN1C(=O)C1(C)CCC1
InChIInChI=1S/C17H21NO4/c1-11-13-10-12(15(19)20)4-5-14(13)22-9-8-18(11)16(21)17(2)6-3-7-17/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,20)
InChIKeyFZRDMGBRFUGTNX-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.86
Rot. Bonds2

About 5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid

5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid (PubChem CID 122440541) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid
PubChem CID122440541
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid
SMILESCC1c2cc(C(=O)O)ccc2OCCN1C(=O)C1(C)CCC1
InChIInChI=1S/C17H21NO4/c1-11-13-10-12(15(19)20)4-5-14(13)22-9-8-18(11)16(21)17(2)6-3-7-17/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,20)
InChIKeyFZRDMGBRFUGTNX-UHFFFAOYSA-N
XLogP2.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid?
The IUPAC name of 5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid (CID 122440541) is 5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid?
The canonical SMILES for 5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid is CC1c2cc(C(=O)O)ccc2OCCN1C(=O)C1(C)CCC1.
What is the InChIKey of 5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid?
The InChIKey is FZRDMGBRFUGTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-13-10-12(15(19)20)4-5-14(13)22-9-8-18(11)16(21)17(2)6-3-7-17/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,20).
What are the key properties of 5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid?
5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid is sourced from PubChem (CID 122440541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).