N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C25H28N2O4 — CID 110220286

IUPACN-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CC3CCC2CC32NC(=O)c3ccccc3O2)cc1
InChIInChI=1S/C25H28N2O4/c1-30-19-10-6-16(7-11-19)12-13-26-23(28)21-14-18-9-8-17(21)15-25(18)27-24(29)20-4-2-3-5-22(20)31-25/h2-7,10-11,17-18,21H,8-9,12-15H2,1H3,(H,26,28)(H,27,29)
InChIKeyKTVSJXZCKHYJBB-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.31
Rot. Bonds5

About N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 110220286) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID110220286
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CC3CCC2CC32NC(=O)c3ccccc3O2)cc1
InChIInChI=1S/C25H28N2O4/c1-30-19-10-6-16(7-11-19)12-13-26-23(28)21-14-18-9-8-17(21)15-25(18)27-24(29)20-4-2-3-5-22(20)31-25/h2-7,10-11,17-18,21H,8-9,12-15H2,1H3,(H,26,28)(H,27,29)
InChIKeyKTVSJXZCKHYJBB-UHFFFAOYSA-N
XLogP3.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 110220286) is N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is COc1ccc(CCNC(=O)C2CC3CCC2CC32NC(=O)c3ccccc3O2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is KTVSJXZCKHYJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-30-19-10-6-16(7-11-19)12-13-26-23(28)21-14-18-9-8-17(21)15-25(18)27-24(29)20-4-2-3-5-22(20)31-25/h2-7,10-11,17-18,21H,8-9,12-15H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 110220286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).