(1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one

C21H26N2O4 — CID 98069066

IUPAC(1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one
SMILESC[C@]12CC[C@@H](C[C@@H]1C(=O)N1CCOCC1)[C@@]1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C21H26N2O4/c1-20-7-6-14(12-16(20)19(25)23-8-10-26-11-9-23)21(13-20)22-18(24)15-4-2-3-5-17(15)27-21/h2-5,14,16H,6-13H2,1H3,(H,22,24)/t14-,16+,20+,21-/m0/s1
InChIKeyOSQUKUJNMBEZBW-IWMXFIMRSA-N
MW370.45 g/mol
LogP2.19
Rot. Bonds1

About (1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one

(1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one (PubChem CID 98069066) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one.

Molecular Properties

Compound Name(1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one
PubChem CID98069066
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one
SMILESC[C@]12CC[C@@H](C[C@@H]1C(=O)N1CCOCC1)[C@@]1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C21H26N2O4/c1-20-7-6-14(12-16(20)19(25)23-8-10-26-11-9-23)21(13-20)22-18(24)15-4-2-3-5-17(15)27-21/h2-5,14,16H,6-13H2,1H3,(H,22,24)/t14-,16+,20+,21-/m0/s1
InChIKeyOSQUKUJNMBEZBW-IWMXFIMRSA-N
XLogP2.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one?
The IUPAC name of (1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one (CID 98069066) is (1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one.
What is the SMILES notation for (1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one?
The canonical SMILES for (1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one is C[C@]12CC[C@@H](C[C@@H]1C(=O)N1CCOCC1)[C@@]1(C2)NC(=O)c2ccccc2O1.
What is the InChIKey of (1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one?
The InChIKey is OSQUKUJNMBEZBW-IWMXFIMRSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-20-7-6-14(12-16(20)19(25)23-8-10-26-11-9-23)21(13-20)22-18(24)15-4-2-3-5-17(15)27-21/h2-5,14,16H,6-13H2,1H3,(H,22,24)/t14-,16+,20+,21-/m0/s1.
What are the key properties of (1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one?
(1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one has a molecular weight of 370.45 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,2'S,4'S)-1'-methyl-2'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-4-one is sourced from PubChem (CID 98069066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).