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

C25H25N5O2 — CID 53259465

IUPAC2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2noc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C25H25N5O2/c31-24-25(10-5-13-30(24)17-21-18-6-1-4-9-22(18)32-28-21)11-14-29(15-12-25)23-16-26-19-7-2-3-8-20(19)27-23/h1-4,6-9,16H,5,10-15,17H2
InChIKeyHLFQPSGVVPNMFX-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.18
Rot. Bonds3

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

2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 53259465) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID53259465
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2noc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C25H25N5O2/c31-24-25(10-5-13-30(24)17-21-18-6-1-4-9-22(18)32-28-21)11-14-29(15-12-25)23-16-26-19-7-2-3-8-20(19)27-23/h1-4,6-9,16H,5,10-15,17H2
InChIKeyHLFQPSGVVPNMFX-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 53259465) is 2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2noc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2.
What is the InChIKey of 2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is HLFQPSGVVPNMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-24-25(10-5-13-30(24)17-21-18-6-1-4-9-22(18)32-28-21)11-14-29(15-12-25)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 2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 427.51 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 53259465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).