(2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one

C23H17N3O5 — CID 102497486

IUPAC(2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(Nc3ccccc3O[C@@H]2C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C23H17N3O5/c1-25-18-8-4-2-6-16(18)23(22(25)28)21(31-19-9-5-3-7-17(19)24-23)20(27)14-10-12-15(13-11-14)26(29)30/h2-13,21,24H,1H3/t21-,23+/m1/s1
InChIKeyQMZCGFAOUXZSEA-GGAORHGYSA-N
MW415.41 g/mol
LogP3.52
Rot. Bonds3

About (2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one

(2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one (PubChem CID 102497486) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is (2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
PubChem CID102497486
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name(2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(Nc3ccccc3O[C@@H]2C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C23H17N3O5/c1-25-18-8-4-2-6-16(18)23(22(25)28)21(31-19-9-5-3-7-17(19)24-23)20(27)14-10-12-15(13-11-14)26(29)30/h2-13,21,24H,1H3/t21-,23+/m1/s1
InChIKeyQMZCGFAOUXZSEA-GGAORHGYSA-N
XLogP3.52
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
CID 102497492
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
(1R,3aS,9bS)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
CID 102369357
(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98546550
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
(3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde
CID 122379905
2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one
CID 3114448
(3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40807841
(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 146161893
3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667791
(3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40806474
9,9,10-trimethyl-2-nitroacridine
CID 53253608

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one?
The IUPAC name of (2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one (CID 102497486) is (2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one.
What is the SMILES notation for (2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one?
The canonical SMILES for (2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one is CN1C(=O)[C@]2(Nc3ccccc3O[C@@H]2C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of (2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one?
The InChIKey is QMZCGFAOUXZSEA-GGAORHGYSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-25-18-8-4-2-6-16(18)23(22(25)28)21(31-19-9-5-3-7-17(19)24-23)20(27)14-10-12-15(13-11-14)26(29)30/h2-13,21,24H,1H3/t21-,23+/m1/s1.
What are the key properties of (2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one?
(2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one has a molecular weight of 415.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one is sourced from PubChem (CID 102497486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).