ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid

C16H23NO3 — CID 142193917

IUPACethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid
SMILESCC.CCN1C(=O)C(C(=O)O)CCc2ccc(C)cc21
InChIInChI=1S/C14H17NO3.C2H6/c1-3-15-12-8-9(2)4-5-10(12)6-7-11(13(15)16)14(17)18;1-2/h4-5,8,11H,3,6-7H2,1-2H3,(H,17,18);1-2H3
InChIKeyDYIWVDVEQKGGQW-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.02
Rot. Bonds2

About ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid

ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid (PubChem CID 142193917) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid
PubChem CID142193917
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid
SMILESCC.CCN1C(=O)C(C(=O)O)CCc2ccc(C)cc21
InChIInChI=1S/C14H17NO3.C2H6/c1-3-15-12-8-9(2)4-5-10(12)6-7-11(13(15)16)14(17)18;1-2/h4-5,8,11H,3,6-7H2,1-2H3,(H,17,18);1-2H3
InChIKeyDYIWVDVEQKGGQW-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1-ethyl-6-methyl-3H-indol-2-one
CID 14003256
1'-ethyl-5'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylic acid
CID 165483402
2-amino-1-(6-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 131036223
2-(7-methyl-3,4-dihydro-2H-quinolin-1-yl)acetic acid
CID 83753824
1-ethyl-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 58862212
2-(7-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120976101
3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 10857317
tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
CID 57449423
ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 142193926
2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid
CID 11794997
1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid
CID 117200842
9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one
CID 11727167

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid?
The IUPAC name of ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid (CID 142193917) is ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid.
What is the SMILES notation for ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid?
The canonical SMILES for ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid is CC.CCN1C(=O)C(C(=O)O)CCc2ccc(C)cc21.
What is the InChIKey of ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid?
The InChIKey is DYIWVDVEQKGGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.C2H6/c1-3-15-12-8-9(2)4-5-10(12)6-7-11(13(15)16)14(17)18;1-2/h4-5,8,11H,3,6-7H2,1-2H3,(H,17,18);1-2H3.
What are the key properties of ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid?
ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid is sourced from PubChem (CID 142193917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).