1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C22H24N4O3 — CID 91373216

IUPAC1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILES[H]/N=C/c1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(C)ccc2O3)cc(C)c1N
InChIInChI=1S/C22H24N4O3/c1-13-3-4-18-17(9-13)20(27)25-22(29-18)5-7-26(8-6-22)21(28)15-10-14(2)19(24)16(11-15)12-23/h3-4,9-12,23H,5-8,24H2,1-2H3,(H,25,27)/b23-12+
InChIKeyYDLOFTXXJOBBQM-FSJBWODESA-N
MW392.46 g/mol
LogP2.64
Rot. Bonds2

About 1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 91373216) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID91373216
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILES[H]/N=C/c1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(C)ccc2O3)cc(C)c1N
InChIInChI=1S/C22H24N4O3/c1-13-3-4-18-17(9-13)20(27)25-22(29-18)5-7-26(8-6-22)21(28)15-10-14(2)19(24)16(11-15)12-23/h3-4,9-12,23H,5-8,24H2,1-2H3,(H,25,27)/b23-12+
InChIKeyYDLOFTXXJOBBQM-FSJBWODESA-N
XLogP2.64
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone
CID 89107725
(4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone
CID 89107762
1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid
CID 59144576
6-ethyl-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144580
1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 44608428
6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144478
1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144600
6-ethyl-1'-(7-ethyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144669
6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144570
2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide
CID 51586216
N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
CID 51586210
1'-(2-methylpropanoyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 53016592

Frequently Asked Questions

What is the IUPAC name of 1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 91373216) is 1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is [H]/N=C/c1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(C)ccc2O3)cc(C)c1N.
What is the InChIKey of 1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is YDLOFTXXJOBBQM-FSJBWODESA-N. The full InChI is InChI=1S/C22H24N4O3/c1-13-3-4-18-17(9-13)20(27)25-22(29-18)5-7-26(8-6-22)21(28)15-10-14(2)19(24)16(11-15)12-23/h3-4,9-12,23H,5-8,24H2,1-2H3,(H,25,27)/b23-12+.
What are the key properties of 1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 392.46 g/mol, XLogP of 2.64, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 91373216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).