1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one

C25H25N5O2 — CID 67251920

IUPAC1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1noc2ccccc12
InChIInChI=1S/C25H25N5O2/c31-24-10-5-11-25(30(24)17-21-18-6-1-4-9-22(18)32-28-21)12-14-29(15-13-25)23-16-26-19-7-2-3-8-20(19)27-23/h1-4,6-9,16H,5,10-15,17H2
InChIKeyCZLPVSPUVXAEBF-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.32
Rot. Bonds3

About 1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one

1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 67251920) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID67251920
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1noc2ccccc12
InChIInChI=1S/C25H25N5O2/c31-24-10-5-11-25(30(24)17-21-18-6-1-4-9-22(18)32-28-21)12-14-29(15-13-25)23-16-26-19-7-2-3-8-20(19)27-23/h1-4,6-9,16H,5,10-15,17H2
InChIKeyCZLPVSPUVXAEBF-UHFFFAOYSA-N
XLogP4.32
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one (CID 67251920) is 1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one is O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is CZLPVSPUVXAEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-24-10-5-11-25(30(24)17-21-18-6-1-4-9-22(18)32-28-21)12-14-29(15-13-25)23-16-26-19-7-2-3-8-20(19)27-23/h1-4,6-9,16H,5,10-15,17H2.
What are the key properties of 1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one?
1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 427.51 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67251920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).