(3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one

C21H23N3O3 — CID 126436971

IUPAC(3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one
SMILESCN1C(=O)[C@@]2(CCCN(C(=O)c3onc4c3CCCC4)C2)c2ccccc21
InChIInChI=1S/C21H23N3O3/c1-23-17-10-5-3-8-15(17)21(20(23)26)11-6-12-24(13-21)19(25)18-14-7-2-4-9-16(14)22-27-18/h3,5,8,10H,2,4,6-7,9,11-13H2,1H3/t21-/m1/s1
InChIKeyWXRSXSOFQONJBT-OAQYLSRUSA-N
MW365.43 g/mol
LogP2.70
Rot. Bonds1

About (3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one

(3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one (PubChem CID 126436971) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one.

Molecular Properties

Compound Name(3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one
PubChem CID126436971
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one
SMILESCN1C(=O)[C@@]2(CCCN(C(=O)c3onc4c3CCCC4)C2)c2ccccc21
InChIInChI=1S/C21H23N3O3/c1-23-17-10-5-3-8-15(17)21(20(23)26)11-6-12-24(13-21)19(25)18-14-7-2-4-9-16(14)22-27-18/h3,5,8,10H,2,4,6-7,9,11-13H2,1H3/t21-/m1/s1
InChIKeyWXRSXSOFQONJBT-OAQYLSRUSA-N
XLogP2.70
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one?
The IUPAC name of (3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one (CID 126436971) is (3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one.
What is the SMILES notation for (3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one?
The canonical SMILES for (3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one is CN1C(=O)[C@@]2(CCCN(C(=O)c3onc4c3CCCC4)C2)c2ccccc21.
What is the InChIKey of (3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one?
The InChIKey is WXRSXSOFQONJBT-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-23-17-10-5-3-8-15(17)21(20(23)26)11-6-12-24(13-21)19(25)18-14-7-2-4-9-16(14)22-27-18/h3,5,8,10H,2,4,6-7,9,11-13H2,1H3/t21-/m1/s1.
What are the key properties of (3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one?
(3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one has a molecular weight of 365.43 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one is sourced from PubChem (CID 126436971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).