4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one

C21H26N2O3 — CID 170507907

IUPAC4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C21H26N2O3/c1-16-15-18(10-9-17-7-4-3-5-8-17)26-21(25)19(16)20(24)23-12-6-11-22(2)13-14-23/h3-5,7-8,15H,6,9-14H2,1-2H3
InChIKeyRGVRKSJPYRAROK-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.51
Rot. Bonds4

About 4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one

4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one (PubChem CID 170507907) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one.

Molecular Properties

Compound Name4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one
PubChem CID170507907
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C21H26N2O3/c1-16-15-18(10-9-17-7-4-3-5-8-17)26-21(25)19(16)20(24)23-12-6-11-22(2)13-14-23/h3-5,7-8,15H,6,9-14H2,1-2H3
InChIKeyRGVRKSJPYRAROK-UHFFFAOYSA-N
XLogP2.51
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one 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

4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170513030
3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170502679
methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate
CID 170511945
3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170507731
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperidine-4-carboxamide
CID 169415802
4-methyl-6-(2-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyran-2-one
CID 170505167
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
CID 170508486
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170505989
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide
CID 171387882
3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170504892
4-methyl-3-(3-morpholin-4-ylazetidine-1-carbonyl)-6-(3-phenylpropyl)pyran-2-one
CID 170502457

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one?
The IUPAC name of 4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one (CID 170507907) is 4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one.
What is the SMILES notation for 4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one?
The canonical SMILES for 4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one is Cc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1CCCN(C)CC1.
What is the InChIKey of 4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one?
The InChIKey is RGVRKSJPYRAROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-15-18(10-9-17-7-4-3-5-8-17)26-21(25)19(16)20(24)23-12-6-11-22(2)13-14-23/h3-5,7-8,15H,6,9-14H2,1-2H3.
What are the key properties of 4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one?
4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one is sourced from PubChem (CID 170507907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).