(1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C23H28N4O4 — CID 124893853

IUPAC(1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)NCCn1nccc1C)NC2=O
InChIInChI=1S/C23H28N4O4/c1-14-7-8-25-27(14)10-9-24-21(28)19-11-16-4-3-15(19)13-23(16)26-22(29)18-6-5-17(30-2)12-20(18)31-23/h5-8,12,15-16,19H,3-4,9-11,13H2,1-2H3,(H,24,28)(H,26,29)/t15-,16+,19+,23-/m1/s1
InChIKeyXOGIDKJYJQWPAE-YJUYQMCSSA-N
MW424.50 g/mol
LogP2.27
Rot. Bonds5

About (1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 124893853) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID124893853
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)NCCn1nccc1C)NC2=O
InChIInChI=1S/C23H28N4O4/c1-14-7-8-25-27(14)10-9-24-21(28)19-11-16-4-3-15(19)13-23(16)26-22(29)18-6-5-17(30-2)12-20(18)31-23/h5-8,12,15-16,19H,3-4,9-11,13H2,1-2H3,(H,24,28)(H,26,29)/t15-,16+,19+,23-/m1/s1
InChIKeyXOGIDKJYJQWPAE-YJUYQMCSSA-N
XLogP2.27
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220413
(1'R,2R,2'S,4'S)-7-methoxy-4-oxo-N-(2-pyridin-4-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124799301
(1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069841
(1'S,2R,2'R,4'R)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124791444
(1'R,2S,2'R,4'S)-7-methoxy-4-oxo-N-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124803712
(1'S,2R,2'S,4'R)-N-[2-(furan-2-yl)ethyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069936
(1'R,2S,2'S,4'S)-N-cyclopropyl-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124801998
N-[(4-fluorophenyl)methyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220382
(1'R,2R,2'R,4'S)-7-methoxy-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124804091
(1'R,2S,2'S,4'R)-7-methoxy-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800562
(1'R,2S,2'S,4'S)-7-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124819435
(1'R,2S,2'S,4'S)-N-[(2-fluorophenyl)methyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124798900

Frequently Asked Questions

What is the IUPAC name of (1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 124893853) is (1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)NCCn1nccc1C)NC2=O.
What is the InChIKey of (1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is XOGIDKJYJQWPAE-YJUYQMCSSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-14-7-8-25-27(14)10-9-24-21(28)19-11-16-4-3-15(19)13-23(16)26-22(29)18-6-5-17(30-2)12-20(18)31-23/h5-8,12,15-16,19H,3-4,9-11,13H2,1-2H3,(H,24,28)(H,26,29)/t15-,16+,19+,23-/m1/s1.
What are the key properties of (1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 124893853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).