4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid

C15H19NO4 — CID 110481780

IUPAC4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid
SMILESCc1ccc2c(c1)C(NC(=O)CCC(=O)O)CCCO2
InChIInChI=1S/C15H19NO4/c1-10-4-5-13-11(9-10)12(3-2-8-20-13)16-14(17)6-7-15(18)19/h4-5,9,12H,2-3,6-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyRZLGBWQXDKBJGX-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.19
Rot. Bonds4

About 4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid

4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid (PubChem CID 110481780) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid
PubChem CID110481780
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid
SMILESCc1ccc2c(c1)C(NC(=O)CCC(=O)O)CCCO2
InChIInChI=1S/C15H19NO4/c1-10-4-5-13-11(9-10)12(3-2-8-20-13)16-14(17)6-7-15(18)19/h4-5,9,12H,2-3,6-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyRZLGBWQXDKBJGX-UHFFFAOYSA-N
XLogP2.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxy-5-methylphenyl)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-4-oxobutanamide
CID 108734145
4-(4-methoxyphenoxy)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)butanamide
CID 108757532
2-(3,4-dimethoxyphenyl)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 108734105
3-(2-chlorophenoxy)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108811035
2-methoxy-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 110479192
4-(2-chlorophenoxy)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)butanamide
CID 108757527
2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 108734077
2-(dimethylamino)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 110479797
2-chloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108734122
3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125143725
2-bromo-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)butanamide
CID 108734108
3-propan-2-yloxy-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280912

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid (CID 110481780) is 4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid is Cc1ccc2c(c1)C(NC(=O)CCC(=O)O)CCCO2.
What is the InChIKey of 4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid?
The InChIKey is RZLGBWQXDKBJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-4-5-13-11(9-10)12(3-2-8-20-13)16-14(17)6-7-15(18)19/h4-5,9,12H,2-3,6-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid?
4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 110481780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).