2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid

C21H21N5O4 — CID 11689998

IUPAC2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid
SMILESO=C(O)CN1N=C(c2ccccn2)c2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C21H21N5O4/c27-18(24-11-5-6-12-24)13-25-17-9-2-1-7-15(17)20(16-8-3-4-10-22-16)23-26(21(25)30)14-19(28)29/h1-4,7-10H,5-6,11-14H2,(H,28,29)
InChIKeyLNQXTHMEBRLLKM-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.78
Rot. Bonds5

About 2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid

2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid (PubChem CID 11689998) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid
PubChem CID11689998
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid
SMILESO=C(O)CN1N=C(c2ccccn2)c2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C21H21N5O4/c27-18(24-11-5-6-12-24)13-25-17-9-2-1-7-15(17)20(16-8-3-4-10-22-16)23-26(21(25)30)14-19(28)29/h1-4,7-10H,5-6,11-14H2,(H,28,29)
InChIKeyLNQXTHMEBRLLKM-UHFFFAOYSA-N
XLogP1.78
TPSA106.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid
CID 68863443
N-[3-(methylamino)phenyl]-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetamide
CID 11699148
3-methylidene-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindol-1-one
CID 47132389
(6aS)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 7442534
2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 122343794
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10323557
1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidine-2,4,5-trione
CID 7820067
3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one
CID 16622791
1-(2-chlorophenyl)-3-pyridin-2-ylpyrazole-4-carboxylic acid
CID 43381532
2-imidazo[4,5-b]pyridin-3-yl-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
CID 59564331
[2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate
CID 126587294

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid?
The IUPAC name of 2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid (CID 11689998) is 2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid is O=C(O)CN1N=C(c2ccccn2)c2ccccc2N(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of 2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid?
The InChIKey is LNQXTHMEBRLLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c27-18(24-11-5-6-12-24)13-25-17-9-2-1-7-15(17)20(16-8-3-4-10-22-16)23-26(21(25)30)14-19(28)29/h1-4,7-10H,5-6,11-14H2,(H,28,29).
What are the key properties of 2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid?
2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid has a molecular weight of 407.43 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid is sourced from PubChem (CID 11689998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).