[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone

C19H23N3O4 — CID 70779315

IUPAC[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)on1)N1CCCN([C@H]2COC[C@@H]2O)CC1
InChIInChI=1S/C19H23N3O4/c23-17-13-25-12-16(17)21-7-4-8-22(10-9-21)19(24)15-11-18(26-20-15)14-5-2-1-3-6-14/h1-3,5-6,11,16-17,23H,4,7-10,12-13H2/t16-,17-/m0/s1
InChIKeySTNRRQPDPATVIH-IRXDYDNUSA-N
MW357.41 g/mol
LogP1.25
Rot. Bonds3

About [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone

[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone (PubChem CID 70779315) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
PubChem CID70779315
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)on1)N1CCCN([C@H]2COC[C@@H]2O)CC1
InChIInChI=1S/C19H23N3O4/c23-17-13-25-12-16(17)21-7-4-8-22(10-9-21)19(24)15-11-18(26-20-15)14-5-2-1-3-6-14/h1-3,5-6,11,16-17,23H,4,7-10,12-13H2/t16-,17-/m0/s1
InChIKeySTNRRQPDPATVIH-IRXDYDNUSA-N
XLogP1.25
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 79410077
[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 51264852
(3S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119113731
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 90510455
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 91837938
1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide
CID 1093757
[(3S)-3-anilinopiperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42292828
[(3R)-3-anilinopiperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42292827
2-oxo-2-[4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 51279135
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 133125471
4-hydroxy-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxylic acid
CID 119251838

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone (CID 70779315) is [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone is O=C(c1cc(-c2ccccc2)on1)N1CCCN([C@H]2COC[C@@H]2O)CC1.
What is the InChIKey of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
The InChIKey is STNRRQPDPATVIH-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H23N3O4/c23-17-13-25-12-16(17)21-7-4-8-22(10-9-21)19(24)15-11-18(26-20-15)14-5-2-1-3-6-14/h1-3,5-6,11,16-17,23H,4,7-10,12-13H2/t16-,17-/m0/s1.
What are the key properties of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone has a molecular weight of 357.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 70779315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).