[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone

C21H23F2N3O2 — CID 72934065

IUPAC[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
SMILESCCc1ocnc1C(=O)N1C[C@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H23F2N3O2/c1-2-16-18(24-11-28-16)21(27)26-10-14(13-4-3-5-15(22)17(13)23)20-19(26)12-6-8-25(20)9-7-12/h3-5,11-12,14,19-20H,2,6-10H2,1H3/t14-,19-,20-/m1/s1
InChIKeyOSJLWYDMNCXZES-JSNMRZPZSA-N
MW387.43 g/mol
LogP3.22
Rot. Bonds3

About [(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone

[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone (PubChem CID 72934065) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is [(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
PubChem CID72934065
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
SMILESCCc1ocnc1C(=O)N1C[C@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H23F2N3O2/c1-2-16-18(24-11-28-16)21(27)26-10-14(13-4-3-5-15(22)17(13)23)20-19(26)12-6-8-25(20)9-7-12/h3-5,11-12,14,19-20H,2,6-10H2,1H3/t14-,19-,20-/m1/s1
InChIKeyOSJLWYDMNCXZES-JSNMRZPZSA-N
XLogP3.22
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone (CID 72934065) is [(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone is CCc1ocnc1C(=O)N1C[C@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of [(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone?
The InChIKey is OSJLWYDMNCXZES-JSNMRZPZSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-2-16-18(24-11-28-16)21(27)26-10-14(13-4-3-5-15(22)17(13)23)20-19(26)12-6-8-25(20)9-7-12/h3-5,11-12,14,19-20H,2,6-10H2,1H3/t14-,19-,20-/m1/s1.
What are the key properties of [(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone?
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone has a molecular weight of 387.43 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 72934065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).