7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid

C21H27N3O7 — CID 172912347

IUPAC7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid
SMILESCN(C)CC1CC2(CCN(C(=O)c3ccc4c(c3)OCC(=O)N4)CC2)C(=O)O1.O=CO
InChIInChI=1S/C20H25N3O5.CH2O2/c1-22(2)11-14-10-20(19(26)28-14)5-7-23(8-6-20)18(25)13-3-4-15-16(9-13)27-12-17(24)21-15;2-1-3/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,21,24);1H,(H,2,3)
InChIKeyHTTXQIJTADWFGW-UHFFFAOYSA-N
MW433.46 g/mol
LogP0.82
Rot. Bonds3

About 7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid

7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid (PubChem CID 172912347) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is 7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid.

Molecular Properties

Compound Name7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid
PubChem CID172912347
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid
SMILESCN(C)CC1CC2(CCN(C(=O)c3ccc4c(c3)OCC(=O)N4)CC2)C(=O)O1.O=CO
InChIInChI=1S/C20H25N3O5.CH2O2/c1-22(2)11-14-10-20(19(26)28-14)5-7-23(8-6-20)18(25)13-3-4-15-16(9-13)27-12-17(24)21-15;2-1-3/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,21,24);1H,(H,2,3)
InChIKeyHTTXQIJTADWFGW-UHFFFAOYSA-N
XLogP0.82
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172657954
N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid
CID 172912528
3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910356
3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
CID 172911046
3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910048
1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)piperidine-4-carbonitrile
CID 49063777
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120815250
8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172913329
7-(7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 72923527
3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259391
3-[(dimethylamino)methyl]-8-(1H-indazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172664716
7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 115966211

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid?
The IUPAC name of 7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid (CID 172912347) is 7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid.
What is the SMILES notation for 7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid?
The canonical SMILES for 7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid is CN(C)CC1CC2(CCN(C(=O)c3ccc4c(c3)OCC(=O)N4)CC2)C(=O)O1.O=CO.
What is the InChIKey of 7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid?
The InChIKey is HTTXQIJTADWFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5.CH2O2/c1-22(2)11-14-10-20(19(26)28-14)5-7-23(8-6-20)18(25)13-3-4-15-16(9-13)27-12-17(24)21-15;2-1-3/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,21,24);1H,(H,2,3).
What are the key properties of 7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid?
7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid has a molecular weight of 433.46 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid is sourced from PubChem (CID 172912347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).