1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone

C16H23N3O3 — CID 110807200

IUPAC1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESO=C(Cc1cc[nH]c1)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C16H23N3O3/c20-15(11-13-4-5-17-12-13)18-6-2-7-19(9-8-18)16(21)14-3-1-10-22-14/h4-5,12,14,17H,1-3,6-11H2
InChIKeySHCQFTSRYHJJHA-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.80
Rot. Bonds3

About 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone

1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 110807200) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID110807200
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESO=C(Cc1cc[nH]c1)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C16H23N3O3/c20-15(11-13-4-5-17-12-13)18-6-2-7-19(9-8-18)16(21)14-3-1-10-22-14/h4-5,12,14,17H,1-3,6-11H2
InChIKeySHCQFTSRYHJJHA-UHFFFAOYSA-N
XLogP0.80
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone 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

2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797537
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110807199
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801246
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 110807177
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110801256
2-(4-tert-butylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801219
2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797575
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 51947513
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 51968428

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 110807200) is 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is O=C(Cc1cc[nH]c1)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is SHCQFTSRYHJJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c20-15(11-13-4-5-17-12-13)18-6-2-7-19(9-8-18)16(21)14-3-1-10-22-14/h4-5,12,14,17H,1-3,6-11H2.
What are the key properties of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 305.38 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110807200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).