(1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C22H24N2O4 — CID 98069374

IUPAC(1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@]12CC[C@@H](C[C@@H]1C(=O)NCc1ccco1)[C@@]1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C22H24N2O4/c1-21-9-8-14(11-17(21)20(26)23-12-15-5-4-10-27-15)22(13-21)24-19(25)16-6-2-3-7-18(16)28-22/h2-7,10,14,17H,8-9,11-13H2,1H3,(H,23,26)(H,24,25)/t14-,17+,21+,22-/m0/s1
InChIKeyBEYKBFQNJPJKIG-RBLYABSFSA-N
MW380.44 g/mol
LogP3.24
Rot. Bonds3

About (1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 98069374) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID98069374
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@]12CC[C@@H](C[C@@H]1C(=O)NCc1ccco1)[C@@]1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C22H24N2O4/c1-21-9-8-14(11-17(21)20(26)23-12-15-5-4-10-27-15)22(13-21)24-19(25)16-6-2-3-7-18(16)28-22/h2-7,10,14,17H,8-9,11-13H2,1H3,(H,23,26)(H,24,25)/t14-,17+,21+,22-/m0/s1
InChIKeyBEYKBFQNJPJKIG-RBLYABSFSA-N
XLogP3.24
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[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'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124944066
(1'S,2S,2'S,4'S)-1'-methyl-4-oxo-N-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800470
(1'S,2S,2'R,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124962348
(1'S,2S,2'R,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911699
(1'S,2R,2'S,4'R)-N-[2-(diethylamino)ethyl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124911697
(1'S,2S,2'R,4'R)-N-(3-methoxypropyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124909872
N-cyclopentyl-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220241
1'-methyl-N-(3-morpholin-4-ylpropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220282
(1'R,2S,2'S,4'S)-1'-methyl-2'-(piperidine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one
CID 98069078
(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
(1'R,2S,2'R,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793453
N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220324

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 98069374) is (1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is C[C@]12CC[C@@H](C[C@@H]1C(=O)NCc1ccco1)[C@@]1(C2)NC(=O)c2ccccc2O1.
What is the InChIKey of (1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is BEYKBFQNJPJKIG-RBLYABSFSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-21-9-8-14(11-17(21)20(26)23-12-15-5-4-10-27-15)22(13-21)24-19(25)16-6-2-3-7-18(16)28-22/h2-7,10,14,17H,8-9,11-13H2,1H3,(H,23,26)(H,24,25)/t14-,17+,21+,22-/m0/s1.
What are the key properties of (1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2S,2'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 3.24, 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'S,4'S)-N-(furan-2-ylmethyl)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 98069374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).