7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

C16H17N3O3S — CID 102559548

IUPAC7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCC2(CCOC2)C1
InChIInChI=1S/C16H17N3O3S/c20-13-11-2-1-10(7-12(11)17-15(23)18-13)14(21)19-5-3-16(8-19)4-6-22-9-16/h1-2,7H,3-6,8-9H2,(H2,17,18,20,23)
InChIKeyXVSVSOIPJLPSOS-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.84
Rot. Bonds1

About 7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 102559548) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID102559548
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCC2(CCOC2)C1
InChIInChI=1S/C16H17N3O3S/c20-13-11-2-1-10(7-12(11)17-15(23)18-13)14(21)19-5-3-16(8-19)4-6-22-9-16/h1-2,7H,3-6,8-9H2,(H2,17,18,20,23)
InChIKeyXVSVSOIPJLPSOS-UHFFFAOYSA-N
XLogP1.84
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one with MolForge

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Related Compounds

(3-aminophenyl)-(2-oxa-7-azaspiro[4.4]nonan-7-yl)methanone;hydrochloride
CID 119813649
(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 99697876
2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one
CID 95045596
7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 55719034
3-(2-oxa-9-azaspiro[4.5]decane-9-carbonyl)-6-phenyl-1H-pyridin-2-one
CID 72876722
7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99814874
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 96539429
2-oxa-7-azaspiro[4.4]nonan-7-yl(1,2-oxazol-5-yl)methanone
CID 131641455
(2-butan-2-yloxy-4-pyridinyl)-(2-oxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 84596637
7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 95045601
7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 166207806
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427153

Frequently Asked Questions

What is the IUPAC name of 7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 102559548) is 7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCC2(CCOC2)C1.
What is the InChIKey of 7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is XVSVSOIPJLPSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-13-11-2-1-10(7-12(11)17-15(23)18-13)14(21)19-5-3-16(8-19)4-6-22-9-16/h1-2,7H,3-6,8-9H2,(H2,17,18,20,23).
What are the key properties of 7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 331.40 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 102559548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).