[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone

C20H31N3O4 — CID 125175679

IUPAC[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CN2CCCC2)o1)N1CCCO[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C20H31N3O4/c24-20(19-5-4-17(27-19)14-21-6-1-2-7-21)23-8-3-11-26-18(16-23)15-22-9-12-25-13-10-22/h4-5,18H,1-3,6-16H2/t18-/m0/s1
InChIKeyLRPGIXSIPXGKHY-SFHVURJKSA-N
MW377.49 g/mol
LogP1.44
Rot. Bonds5

About [(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone

[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone (PubChem CID 125175679) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is [(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
PubChem CID125175679
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CN2CCCC2)o1)N1CCCO[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C20H31N3O4/c24-20(19-5-4-17(27-19)14-21-6-1-2-7-21)23-8-3-11-26-18(16-23)15-22-9-12-25-13-10-22/h4-5,18H,1-3,6-16H2/t18-/m0/s1
InChIKeyLRPGIXSIPXGKHY-SFHVURJKSA-N
XLogP1.44
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 70713605
[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 72850046
[5-[(4-hydroxypiperidin-1-yl)methyl]furan-2-yl]-piperidin-1-ylmethanone
CID 15675405
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
[4-(dimethylamino)azepan-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 56897720
4-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]morpholine
CID 155546801
4-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74234750
(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719
[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72871043
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
(5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 95130228
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74232188

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
The IUPAC name of [(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone (CID 125175679) is [(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone is O=C(c1ccc(CN2CCCC2)o1)N1CCCO[C@@H](CN2CCOCC2)C1.
What is the InChIKey of [(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
The InChIKey is LRPGIXSIPXGKHY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N3O4/c24-20(19-5-4-17(27-19)14-21-6-1-2-7-21)23-8-3-11-26-18(16-23)15-22-9-12-25-13-10-22/h4-5,18H,1-3,6-16H2/t18-/m0/s1.
What are the key properties of [(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone has a molecular weight of 377.49 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 125175679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).