1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid

C14H18N2O4 — CID 82626586

IUPAC1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid
SMILESCOc1ccc2c(c1)C(N)(C(=O)O)CCCN2C(C)=O
InChIInChI=1S/C14H18N2O4/c1-9(17)16-7-3-6-14(15,13(18)19)11-8-10(20-2)4-5-12(11)16/h4-5,8H,3,6-7,15H2,1-2H3,(H,18,19)
InChIKeyHWHCCXYYJSDEPZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.08
Rot. Bonds2

About 1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid

1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid (PubChem CID 82626586) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid
PubChem CID82626586
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid
SMILESCOc1ccc2c(c1)C(N)(C(=O)O)CCCN2C(C)=O
InChIInChI=1S/C14H18N2O4/c1-9(17)16-7-3-6-14(15,13(18)19)11-8-10(20-2)4-5-12(11)16/h4-5,8H,3,6-7,15H2,1-2H3,(H,18,19)
InChIKeyHWHCCXYYJSDEPZ-UHFFFAOYSA-N
XLogP1.08
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-4-amino-6-methoxy-2,3-dihydroquinoline-4-carboxylic acid
CID 82624628
2-(1-aminocyclopentyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 64679011
2-[1-(5-methoxy-2-piperidin-1-ylphenyl)cyclopropyl]acetic acid
CID 117467602
5-methoxy-2-piperidin-1-ylbenzoic acid
CID 70528238
2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
CID 84628159
1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 79371967
1-amino-7-ethoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 21491277
N-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2,5-dimethoxyphenyl)propanamide
CID 38073244
5-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43580051
1-(5-methoxy-2-piperidin-1-ylphenyl)ethanone
CID 117338408
1-amino-7-ethoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid;hydrochloride
CID 70632149
(3-aminooxolan-3-yl)-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 64892178

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid?
The IUPAC name of 1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid (CID 82626586) is 1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid.
What is the SMILES notation for 1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid?
The canonical SMILES for 1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid is COc1ccc2c(c1)C(N)(C(=O)O)CCCN2C(C)=O.
What is the InChIKey of 1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid?
The InChIKey is HWHCCXYYJSDEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(17)16-7-3-6-14(15,13(18)19)11-8-10(20-2)4-5-12(11)16/h4-5,8H,3,6-7,15H2,1-2H3,(H,18,19).
What are the key properties of 1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid?
1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid is sourced from PubChem (CID 82626586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).