(1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C23H25N3O3 — CID 98069609

IUPAC(1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccccc2O1)c1ccncc1
InChIInChI=1S/C23H25N3O3/c1-14(15-8-10-24-11-9-15)25-21(27)19-12-17-7-6-16(19)13-23(17)26-22(28)18-4-2-3-5-20(18)29-23/h2-5,8-11,14,16-17,19H,6-7,12-13H2,1H3,(H,25,27)(H,26,28)/t14-,16-,17+,19-,23+/m1/s1
InChIKeyOEHZMMRYRMKFNT-LYIDOPBCSA-N
MW391.47 g/mol
LogP3.21
Rot. Bonds3

About (1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 98069609) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID98069609
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccccc2O1)c1ccncc1
InChIInChI=1S/C23H25N3O3/c1-14(15-8-10-24-11-9-15)25-21(27)19-12-17-7-6-16(19)13-23(17)26-22(28)18-4-2-3-5-20(18)29-23/h2-5,8-11,14,16-17,19H,6-7,12-13H2,1H3,(H,25,27)(H,26,28)/t14-,16-,17+,19-,23+/m1/s1
InChIKeyOEHZMMRYRMKFNT-LYIDOPBCSA-N
XLogP3.21
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

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Related Compounds

(1'S,2R,2'R,4'R)-N-[(2R)-4-(furan-2-yl)butan-2-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124823414
(1'S,2R,2'R,4'R)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124912814
N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220324
(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,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124913794
(1'S,2R,2'S,4'R)-4-oxo-N-(2-piperidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069628
(1'R,2S,2'R,4'S)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124781261
(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'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124815094
(1'S,2R,4'R,5'R)-5'-[(3R)-3-hydroxypiperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124792401
(2R)-4-oxo-N-(1-pyridin-2-ylethyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212495
(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911662

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 98069609) is (1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is C[C@@H](NC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccccc2O1)c1ccncc1.
What is the InChIKey of (1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is OEHZMMRYRMKFNT-LYIDOPBCSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-14(15-8-10-24-11-9-15)25-21(27)19-12-17-7-6-16(19)13-23(17)26-22(28)18-4-2-3-5-20(18)29-23/h2-5,8-11,14,16-17,19H,6-7,12-13H2,1H3,(H,25,27)(H,26,28)/t14-,16-,17+,19-,23+/m1/s1.
What are the key properties of (1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 98069609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).