1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one

C21H32N4O3 — CID 143899398

IUPAC1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.O=c1cc[nH]cc1
InChIInChI=1S/C16H27N3O2.C5H5NO/c1-13(20)19-10-3-7-15(19)16(21)18-9-4-8-17(11-12-18)14-5-2-6-14;7-5-1-3-6-4-2-5/h14-15H,2-12H2,1H3;1-4H,(H,6,7)/t15-;/m1./s1
InChIKeyWVIPXCISKMFIRR-XFULWGLBSA-N
MW388.51 g/mol
LogP1.46
Rot. Bonds2

About 1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one

1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one (PubChem CID 143899398) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one.

Molecular Properties

Compound Name1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one
PubChem CID143899398
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.O=c1cc[nH]cc1
InChIInChI=1S/C16H27N3O2.C5H5NO/c1-13(20)19-10-3-7-15(19)16(21)18-9-4-8-17(11-12-18)14-5-2-6-14;7-5-1-3-6-4-2-5/h14-15H,2-12H2,1H3;1-4H,(H,6,7)/t15-;/m1./s1
InChIKeyWVIPXCISKMFIRR-XFULWGLBSA-N
XLogP1.46
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one with MolForge

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Related Compounds

4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 143899498
1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol
CID 143899415
[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 143899480
1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 143899507
3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 143899445
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol
CID 143899481
tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol
CID 143899383
1-[2-(4-ethylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 53015941
3-[2-(4-cyclopentylpiperazine-1-carbonyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 136528364
1-[(2R)-2-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 143899528
1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone
CID 69003930
1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone
CID 69003646

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one?
The IUPAC name of 1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one (CID 143899398) is 1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one.
What is the SMILES notation for 1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one?
The canonical SMILES for 1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one is CC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.O=c1cc[nH]cc1.
What is the InChIKey of 1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one?
The InChIKey is WVIPXCISKMFIRR-XFULWGLBSA-N. The full InChI is InChI=1S/C16H27N3O2.C5H5NO/c1-13(20)19-10-3-7-15(19)16(21)18-9-4-8-17(11-12-18)14-5-2-6-14;7-5-1-3-6-4-2-5/h14-15H,2-12H2,1H3;1-4H,(H,6,7)/t15-;/m1./s1.
What are the key properties of 1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one?
1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one has a molecular weight of 388.51 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one is sourced from PubChem (CID 143899398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).