(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

C24H28N2O4 — CID 124823414

IUPAC(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
SMILESC[C@H](CCc1ccco1)NC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C24H28N2O4/c1-15(8-11-18-5-4-12-29-18)25-22(27)20-13-17-10-9-16(20)14-24(17)26-23(28)19-6-2-3-7-21(19)30-24/h2-7,12,15-17,20H,8-11,13-14H2,1H3,(H,25,27)(H,26,28)/t15-,16+,17-,20-,24-/m1/s1
InChIKeyXWGMAROFAMSYGK-AGYLXNLDSA-N
MW408.50 g/mol
LogP3.67
Rot. Bonds5

About (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

(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 (PubChem CID 124823414) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124823414
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(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
SMILESC[C@H](CCc1ccco1)NC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C24H28N2O4/c1-15(8-11-18-5-4-12-29-18)25-22(27)20-13-17-10-9-16(20)14-24(17)26-23(28)19-6-2-3-7-21(19)30-24/h2-7,12,15-17,20H,8-11,13-14H2,1H3,(H,25,27)(H,26,28)/t15-,16+,17-,20-,24-/m1/s1
InChIKeyXWGMAROFAMSYGK-AGYLXNLDSA-N
XLogP3.67
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220324
(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'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
(1'S,2R,2'S,4'R)-N-(2-methylbut-3-yn-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124823774
N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220286
(1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124782293
4-oxo-N-(thiophen-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220260
(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-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069390
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCc1ccco1)NC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2O1.
What is the InChIKey of (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?
The InChIKey is XWGMAROFAMSYGK-AGYLXNLDSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-15(8-11-18-5-4-12-29-18)25-22(27)20-13-17-10-9-16(20)14-24(17)26-23(28)19-6-2-3-7-21(19)30-24/h2-7,12,15-17,20H,8-11,13-14H2,1H3,(H,25,27)(H,26,28)/t15-,16+,17-,20-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124823414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).