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

C21H25ClN2O5 — CID 110164587

IUPAC[5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1
InChIInChI=1S/C21H25ClN2O5/c22-15-3-1-14(2-4-15)18-5-6-19(29-18)21(27)24-8-7-17(25)20(26)16(13-24)23-9-11-28-12-10-23/h1-6,16-17,20,25-26H,7-13H2/t16-,17-,20+/m1/s1
InChIKeyNGPNWVDQJMWWFI-HLIPFELVSA-N
MW420.89 g/mol
LogP1.87
Rot. Bonds3

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

[5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone (PubChem CID 110164587) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is [5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone
PubChem CID110164587
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name[5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1
InChIInChI=1S/C21H25ClN2O5/c22-15-3-1-14(2-4-15)18-5-6-19(29-18)21(27)24-8-7-17(25)20(26)16(13-24)23-9-11-28-12-10-23/h1-6,16-17,20,25-26H,7-13H2/t16-,17-,20+/m1/s1
InChIKeyNGPNWVDQJMWWFI-HLIPFELVSA-N
XLogP1.87
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 110164615
N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
CID 110164328
[5-(4-chlorophenyl)furan-2-yl]-piperazin-1-ylmethanone
CID 24857857
[5-(4-fluorophenyl)furan-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111694888
[5-(4-fluorophenyl)furan-2-yl]-morpholin-4-ylmethanone
CID 4307207
[(3R)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 119412672
[5-(4-chlorophenyl)furan-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 18106367
[5-(4-ethylphenyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997190
5-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 18162315
1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone
CID 110164616
[5-(4-chlorophenyl)furan-2-yl]-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]methanone
CID 17335544
[5-(4-methoxyphenyl)furan-2-yl]-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 56721031

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone (CID 110164587) is [5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone is O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1.
What is the InChIKey of [5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone?
The InChIKey is NGPNWVDQJMWWFI-HLIPFELVSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c22-15-3-1-14(2-4-15)18-5-6-19(29-18)21(27)24-8-7-17(25)20(26)16(13-24)23-9-11-28-12-10-23/h1-6,16-17,20,25-26H,7-13H2/t16-,17-,20+/m1/s1.
What are the key properties of [5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone?
[5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone has a molecular weight of 420.89 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone is sourced from PubChem (CID 110164587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).