3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one

C18H19NO5 — CID 175651687

IUPAC3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one
SMILESCc1ccc2cc(C(=O)N3CCC4(CC3)OCCO4)oc(=O)c2c1
InChIInChI=1S/C18H19NO5/c1-12-2-3-13-11-15(24-17(21)14(13)10-12)16(20)19-6-4-18(5-7-19)22-8-9-23-18/h2-3,10-11H,4-9H2,1H3
InChIKeyGDXWXMYOCRHWOY-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.08
Rot. Bonds1

About 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one

3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one (PubChem CID 175651687) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one.

Molecular Properties

Compound Name3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one
PubChem CID175651687
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one
SMILESCc1ccc2cc(C(=O)N3CCC4(CC3)OCCO4)oc(=O)c2c1
InChIInChI=1S/C18H19NO5/c1-12-2-3-13-11-15(24-17(21)14(13)10-12)16(20)19-6-4-18(5-7-19)22-8-9-23-18/h2-3,10-11H,4-9H2,1H3
InChIKeyGDXWXMYOCRHWOY-UHFFFAOYSA-N
XLogP2.08
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-3-(4-pyridin-2-ylpiperazine-1-carbonyl)isochromen-1-one
CID 175651576
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone
CID 42749888
(1,5-dimethylindol-2-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 110853525
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049
2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-8-methyl-5H-thieno[3,2-c]quinolin-4-one
CID 126458329
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-methylthieno[2,3-b]quinolin-2-yl)methanone
CID 22434510
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]methanone
CID 3409203
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-[(4-methylphenyl)methyl]quinolin-2-one
CID 156601447
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4,6-dimethylpyran-2-one
CID 110699298
methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 124736988
[2-(2,4-dimethoxyphenyl)-6-methylquinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 42750008
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(furan-2-yl)methanone
CID 2225250

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one?
The IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one (CID 175651687) is 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one.
What is the SMILES notation for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one?
The canonical SMILES for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one is Cc1ccc2cc(C(=O)N3CCC4(CC3)OCCO4)oc(=O)c2c1.
What is the InChIKey of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one?
The InChIKey is GDXWXMYOCRHWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-12-2-3-13-11-15(24-17(21)14(13)10-12)16(20)19-6-4-18(5-7-19)22-8-9-23-18/h2-3,10-11H,4-9H2,1H3.
What are the key properties of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one?
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one has a molecular weight of 329.35 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one is sourced from PubChem (CID 175651687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).