3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid

C18H22N2O5 — CID 138047081

IUPAC3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
SMILESCOCCC1(C(=O)NC2CCc3cc(C(=O)O)ccc3NC2=O)CC1
InChIInChI=1S/C18H22N2O5/c1-25-9-8-18(6-7-18)17(24)20-14-5-2-11-10-12(16(22)23)3-4-13(11)19-15(14)21/h3-4,10,14H,2,5-9H2,1H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyCLYPTFSNQVNSKD-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.57
Rot. Bonds6

About 3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid

3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid (PubChem CID 138047081) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
PubChem CID138047081
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
SMILESCOCCC1(C(=O)NC2CCc3cc(C(=O)O)ccc3NC2=O)CC1
InChIInChI=1S/C18H22N2O5/c1-25-9-8-18(6-7-18)17(24)20-14-5-2-11-10-12(16(22)23)3-4-13(11)19-15(14)21/h3-4,10,14H,2,5-9H2,1H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyCLYPTFSNQVNSKD-UHFFFAOYSA-N
XLogP1.57
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
CID 166389659
N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide
CID 166428452
3-(methoxymethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 82790960
N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413247
tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 90351164
methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
CID 136571433
N-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 103728105
methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
CID 136571435
4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 10936604
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-phenylacetamide
CID 139617273
(2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
CID 90892128
tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 159877152

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid?
The IUPAC name of 3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid (CID 138047081) is 3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid.
What is the SMILES notation for 3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid?
The canonical SMILES for 3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid is COCCC1(C(=O)NC2CCc3cc(C(=O)O)ccc3NC2=O)CC1.
What is the InChIKey of 3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid?
The InChIKey is CLYPTFSNQVNSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-25-9-8-18(6-7-18)17(24)20-14-5-2-11-10-12(16(22)23)3-4-13(11)19-15(14)21/h3-4,10,14H,2,5-9H2,1H3,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid?
3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid is sourced from PubChem (CID 138047081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).