[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone

C20H26N2O5 — CID 110164615

IUPAC[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CC[C@@H](O)[C@@H](O)[C@H](N4CCOCC4)C3)cc2c1
InChIInChI=1S/C20H26N2O5/c1-13-2-3-17-14(10-13)11-18(27-17)20(25)22-5-4-16(23)19(24)15(12-22)21-6-8-26-9-7-21/h2-3,10-11,15-16,19,23-24H,4-9,12H2,1H3/t15-,16-,19+/m1/s1
InChIKeyDLVIPVGGBUVCEN-MDZRGWNJSA-N
MW374.44 g/mol
LogP1.01
Rot. Bonds2

About [(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone

[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone (PubChem CID 110164615) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
PubChem CID110164615
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CC[C@@H](O)[C@@H](O)[C@H](N4CCOCC4)C3)cc2c1
InChIInChI=1S/C20H26N2O5/c1-13-2-3-17-14(10-13)11-18(27-17)20(25)22-5-4-16(23)19(24)15(12-22)21-6-8-26-9-7-21/h2-3,10-11,15-16,19,23-24H,4-9,12H2,1H3/t15-,16-,19+/m1/s1
InChIKeyDLVIPVGGBUVCEN-MDZRGWNJSA-N
XLogP1.01
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone with MolForge

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Related Compounds

(5-methyl-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997472
(5-methyl-1-benzofuran-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone
CID 119061394
[2-(chloromethyl)morpholin-4-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 81210117
[5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone
CID 110164587
1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-4-one
CID 55012658
[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 110108296
(5-fluoro-1-benzofuran-2-yl)-morpholin-4-ylmethanone
CID 129197806
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 102938388
1-(5-methyl-1-benzofuran-2-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 55930145
(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 107406227
[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 116639875
(5-amino-1-benzofuran-2-yl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102954915

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone (CID 110164615) is [(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone is Cc1ccc2oc(C(=O)N3CC[C@@H](O)[C@@H](O)[C@H](N4CCOCC4)C3)cc2c1.
What is the InChIKey of [(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is DLVIPVGGBUVCEN-MDZRGWNJSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-13-2-3-17-14(10-13)11-18(27-17)20(25)22-5-4-16(23)19(24)15(12-22)21-6-8-26-9-7-21/h2-3,10-11,15-16,19,23-24H,4-9,12H2,1H3/t15-,16-,19+/m1/s1.
What are the key properties of [(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 374.44 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 110164615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).