(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone

C18H21N3O3S — CID 146114578

IUPAC(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone
SMILES[H]N=S1(=O)CCC2(CC1)CN(C(=O)c1ccc3ccncc3c1)CCO2
InChIInChI=1S/C18H21N3O3S/c19-25(23)9-4-18(5-10-25)13-21(7-8-24-18)17(22)15-2-1-14-3-6-20-12-16(14)11-15/h1-3,6,11-12,19H,4-5,7-10,13H2
InChIKeyFLIDQQWRGVFHRI-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.29
Rot. Bonds1

About (9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone

(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone (PubChem CID 146114578) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone.

Molecular Properties

Compound Name(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone
PubChem CID146114578
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone
SMILES[H]N=S1(=O)CCC2(CC1)CN(C(=O)c1ccc3ccncc3c1)CCO2
InChIInChI=1S/C18H21N3O3S/c19-25(23)9-4-18(5-10-25)13-21(7-8-24-18)17(22)15-2-1-14-3-6-20-12-16(14)11-15/h1-3,6,11-12,19H,4-5,7-10,13H2
InChIKeyFLIDQQWRGVFHRI-UHFFFAOYSA-N
XLogP2.29
TPSA83.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-oxa-9-azaspiro[4.5]decan-9-yl(pyridin-3-yl)methanone
CID 97232335
formic acid;(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone
CID 154919240
1H-indol-5-yl(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 91767064
2-(5-oxa-8-azaspiro[3.5]nonane-8-carbonyl)pyridine-4-carboxylic acid
CID 122056337
(4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114590
(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one
CID 146114585
2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
CID 146114594
isoquinoline-7-carboxylic acid
CID 18468721
1-[(6S)-4-(pyridine-4-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97398463
6-oxa-9-azaspiro[4.5]decan-9-yl-(2-phenylpyrimidin-5-yl)methanone
CID 71968472
2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
CID 146114596
[(6R)-4-methyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-pyridin-3-ylmethanone
CID 97494589

Frequently Asked Questions

What is the IUPAC name of (9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone?
The IUPAC name of (9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone (CID 146114578) is (9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone.
What is the SMILES notation for (9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone?
The canonical SMILES for (9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone is [H]N=S1(=O)CCC2(CC1)CN(C(=O)c1ccc3ccncc3c1)CCO2.
What is the InChIKey of (9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone?
The InChIKey is FLIDQQWRGVFHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c19-25(23)9-4-18(5-10-25)13-21(7-8-24-18)17(22)15-2-1-14-3-6-20-12-16(14)11-15/h1-3,6,11-12,19H,4-5,7-10,13H2.
What are the key properties of (9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone?
(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone has a molecular weight of 359.45 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone is sourced from PubChem (CID 146114578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).