(3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole

C18H18N4O — CID 7072320

IUPAC(3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
SMILESc1ccc([C@H]2CO[C@H]3CC[C@@H](n4nnc5ccccc54)N32)cc1
InChIInChI=1S/C18H18N4O/c1-2-6-13(7-3-1)16-12-23-18-11-10-17(21(16)18)22-15-9-5-4-8-14(15)19-20-22/h1-9,16-18H,10-12H2/t16-,17-,18+/m1/s1
InChIKeyWMDJEWDGKBLINT-KURKYZTESA-N
MW306.37 g/mol
LogP3.12
Rot. Bonds2

About (3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole

(3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole (PubChem CID 7072320) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
PubChem CID7072320
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
SMILESc1ccc([C@H]2CO[C@H]3CC[C@@H](n4nnc5ccccc54)N32)cc1
InChIInChI=1S/C18H18N4O/c1-2-6-13(7-3-1)16-12-23-18-11-10-17(21(16)18)22-15-9-5-4-8-14(15)19-20-22/h1-9,16-18H,10-12H2/t16-,17-,18+/m1/s1
InChIKeyWMDJEWDGKBLINT-KURKYZTESA-N
XLogP3.12
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11347768
(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 100924252
3-phenyl-5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 3771762
2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde
CID 10728230
1-(oxiran-2-ylmethoxy)benzotriazole
CID 10797780
1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole
CID 7032388
3-phenyl-5-(2-phenylethyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 4304756
(3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
CID 101191795
[(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid
CID 138597703
1-(8-azabicyclo[3.2.1]octan-3-yl)benzotriazole
CID 147017179
ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate
CID 10731104
1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole
CID 23993423

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The IUPAC name of (3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole (CID 7072320) is (3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole.
What is the SMILES notation for (3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The canonical SMILES for (3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole is c1ccc([C@H]2CO[C@H]3CC[C@@H](n4nnc5ccccc54)N32)cc1.
What is the InChIKey of (3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The InChIKey is WMDJEWDGKBLINT-KURKYZTESA-N. The full InChI is InChI=1S/C18H18N4O/c1-2-6-13(7-3-1)16-12-23-18-11-10-17(21(16)18)22-15-9-5-4-8-14(15)19-20-22/h1-9,16-18H,10-12H2/t16-,17-,18+/m1/s1.
What are the key properties of (3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
(3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole has a molecular weight of 306.37 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole is sourced from PubChem (CID 7072320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).