[8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate

C22H24N2O5 — CID 174157173

IUPAC[8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate
SMILESO=C(ON1CCOc2c(N3CCC4(CC3)OCCO4)cccc21)c1ccccc1
InChIInChI=1S/C22H24N2O5/c25-21(17-5-2-1-3-6-17)29-24-13-14-26-20-18(7-4-8-19(20)24)23-11-9-22(10-12-23)27-15-16-28-22/h1-8H,9-16H2
InChIKeyIADDERCYMOJXDB-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.00
Rot. Bonds3

About [8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate

[8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate (PubChem CID 174157173) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate.

Molecular Properties

Compound Name[8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate
PubChem CID174157173
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate
SMILESO=C(ON1CCOc2c(N3CCC4(CC3)OCCO4)cccc21)c1ccccc1
InChIInChI=1S/C22H24N2O5/c25-21(17-5-2-1-3-6-17)29-24-13-14-26-20-18(7-4-8-19(20)24)23-11-9-22(10-12-23)27-15-16-28-22/h1-8H,9-16H2
InChIKeyIADDERCYMOJXDB-UHFFFAOYSA-N
XLogP3.00
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate?
The IUPAC name of [8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate (CID 174157173) is [8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate.
What is the SMILES notation for [8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate?
The canonical SMILES for [8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate is O=C(ON1CCOc2c(N3CCC4(CC3)OCCO4)cccc21)c1ccccc1.
What is the InChIKey of [8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate?
The InChIKey is IADDERCYMOJXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-21(17-5-2-1-3-6-17)29-24-13-14-26-20-18(7-4-8-19(20)24)23-11-9-22(10-12-23)27-15-16-28-22/h1-8H,9-16H2.
What are the key properties of [8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate?
[8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate has a molecular weight of 396.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzoxazin-4-yl] benzoate is sourced from PubChem (CID 174157173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).