(5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone

C15H21ClN2O3 — CID 95130228

IUPAC(5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)o1)N1CCCN(C[C@@H]2CCCO2)CC1
InChIInChI=1S/C15H21ClN2O3/c16-14-5-4-13(21-14)15(19)18-7-2-6-17(8-9-18)11-12-3-1-10-20-12/h4-5,12H,1-3,6-11H2/t12-/m0/s1
InChIKeyQYTRBAJNDGMBEJ-LBPRGKRZSA-N
MW312.80 g/mol
LogP2.26
Rot. Bonds3

About (5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone

(5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 95130228) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is (5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID95130228
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name(5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)o1)N1CCCN(C[C@@H]2CCCO2)CC1
InChIInChI=1S/C15H21ClN2O3/c16-14-5-4-13(21-14)15(19)18-7-2-6-17(8-9-18)11-12-3-1-10-20-12/h4-5,12H,1-3,6-11H2/t12-/m0/s1
InChIKeyQYTRBAJNDGMBEJ-LBPRGKRZSA-N
XLogP2.26
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(5-chlorofuran-2-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 103601974
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone
CID 106689935
(3-methyl-1,2-oxazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 94021683
1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
CID 51078708
(6-chloro-2-pyridinyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 62232904
2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 114014436
N-[2-(4-chlorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 55770289
1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030559
(5-chlorofuran-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 29421852
[4-(oxolan-2-ylmethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 78968015
2-(4-fluorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073470
(5-bromothiophen-3-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 60739680

Frequently Asked Questions

What is the IUPAC name of (5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone (CID 95130228) is (5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc(Cl)o1)N1CCCN(C[C@@H]2CCCO2)CC1.
What is the InChIKey of (5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is QYTRBAJNDGMBEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c16-14-5-4-13(21-14)15(19)18-7-2-6-17(8-9-18)11-12-3-1-10-20-12/h4-5,12H,1-3,6-11H2/t12-/m0/s1.
What are the key properties of (5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
(5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 312.80 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95130228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).