1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea

C20H26N6O3 — CID 138016114

IUPAC1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
SMILESCC(NC(=O)NCc1nnc2n1CCOCC2)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H26N6O3/c1-14(15-4-6-16(7-5-15)25-9-2-3-19(25)27)22-20(28)21-13-18-24-23-17-8-11-29-12-10-26(17)18/h4-7,14H,2-3,8-13H2,1H3,(H2,21,22,28)
InChIKeyDGADYPCWSYLXNE-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.54
Rot. Bonds5

About 1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea

1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea (PubChem CID 138016114) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
PubChem CID138016114
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
SMILESCC(NC(=O)NCc1nnc2n1CCOCC2)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H26N6O3/c1-14(15-4-6-16(7-5-15)25-9-2-3-19(25)27)22-20(28)21-13-18-24-23-17-8-11-29-12-10-26(17)18/h4-7,14H,2-3,8-13H2,1H3,(H2,21,22,28)
InChIKeyDGADYPCWSYLXNE-UHFFFAOYSA-N
XLogP1.54
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 47016883
1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea
CID 30692289
1-[4-[(1R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97333778
2-(methylamino)-N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119755928
2-(cyclopropylmethylamino)-N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]acetamide
CID 119755935
1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 138016075
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(1-pyridin-2-ylethyl)urea
CID 71895109
N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]morpholine-2-carboxamide;hydrochloride
CID 119755952
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea
CID 95126429
1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97322468
N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938023
1-[4-[(1S)-1-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 124744134

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
The IUPAC name of 1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea (CID 138016114) is 1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea.
What is the SMILES notation for 1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
The canonical SMILES for 1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea is CC(NC(=O)NCc1nnc2n1CCOCC2)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
The InChIKey is DGADYPCWSYLXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-14(15-4-6-16(7-5-15)25-9-2-3-19(25)27)22-20(28)21-13-18-24-23-17-8-11-29-12-10-26(17)18/h4-7,14H,2-3,8-13H2,1H3,(H2,21,22,28).
What are the key properties of 1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea has a molecular weight of 398.47 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea is sourced from PubChem (CID 138016114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).