oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

C15H21N3O3 — CID 110807152

IUPACoxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C15H21N3O3/c19-14(12-4-1-6-16-12)17-7-3-8-18(10-9-17)15(20)13-5-2-11-21-13/h1,4,6,13,16H,2-3,5,7-11H2
InChIKeyMOHHGQZYVPSVIB-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.87
Rot. Bonds2

About oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110807152) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameoxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110807152
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameoxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C15H21N3O3/c19-14(12-4-1-6-16-12)17-7-3-8-18(10-9-17)15(20)13-5-2-11-21-13/h1,4,6,13,16H,2-3,5,7-11H2
InChIKeyMOHHGQZYVPSVIB-UHFFFAOYSA-N
XLogP0.87
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110801256
[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 95906377
[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 108547614
[4-(2-benzoylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51183590
[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95317819
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40704929
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 110807167
4,5,6-trimethyl-3-[4-(oxolane-2-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 134699227
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493

Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110807152) is oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc[nH]1)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MOHHGQZYVPSVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14(12-4-1-6-16-12)17-7-3-8-18(10-9-17)15(20)13-5-2-11-21-13/h1,4,6,13,16H,2-3,5,7-11H2.
What are the key properties of oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 291.35 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110807152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).