[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone

C22H20Cl2N2O3 — CID 167448281

IUPAC[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone
SMILESCC1(O)CC2(CCN(C(=O)c3ccc4nc(-c5cc(Cl)cc(Cl)c5)oc4c3)C2)C1
InChIInChI=1S/C22H20Cl2N2O3/c1-21(28)10-22(11-21)4-5-26(12-22)20(27)13-2-3-17-18(8-13)29-19(25-17)14-6-15(23)9-16(24)7-14/h2-3,6-9,28H,4-5,10-12H2,1H3
InChIKeyIQBWKPFNHDPSTA-UHFFFAOYSA-N
MW431.32 g/mol
LogP5.18
Rot. Bonds2

About [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone

[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone (PubChem CID 167448281) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone.

Molecular Properties

Compound Name[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone
PubChem CID167448281
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Name[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone
SMILESCC1(O)CC2(CCN(C(=O)c3ccc4nc(-c5cc(Cl)cc(Cl)c5)oc4c3)C2)C1
InChIInChI=1S/C22H20Cl2N2O3/c1-21(28)10-22(11-21)4-5-26(12-22)20(27)13-2-3-17-18(8-13)29-19(25-17)14-6-15(23)9-16(24)7-14/h2-3,6-9,28H,4-5,10-12H2,1H3
InChIKeyIQBWKPFNHDPSTA-UHFFFAOYSA-N
XLogP5.18
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone?
The IUPAC name of [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone (CID 167448281) is [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone.
What is the SMILES notation for [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone?
The canonical SMILES for [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone is CC1(O)CC2(CCN(C(=O)c3ccc4nc(-c5cc(Cl)cc(Cl)c5)oc4c3)C2)C1.
What is the InChIKey of [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone?
The InChIKey is IQBWKPFNHDPSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-21(28)10-22(11-21)4-5-26(12-22)20(27)13-2-3-17-18(8-13)29-19(25-17)14-6-15(23)9-16(24)7-14/h2-3,6-9,28H,4-5,10-12H2,1H3.
What are the key properties of [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone?
[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone has a molecular weight of 431.32 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone is sourced from PubChem (CID 167448281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).