(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one

C17H13NO5 — CID 96544534

IUPAC(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
SMILESO=C1C[C@@H](c2ccc3c(c2)OCO3)Nc2cc3c(cc21)OCO3
InChIInChI=1S/C17H13NO5/c19-13-5-11(9-1-2-14-15(3-9)21-7-20-14)18-12-6-17-16(4-10(12)13)22-8-23-17/h1-4,6,11,18H,5,7-8H2/t11-/m0/s1
InChIKeyIOWVMOVOGIWLFY-NSHDSACASA-N
MW311.29 g/mol
LogP2.88
Rot. Bonds1

About (6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one

(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one (PubChem CID 96544534) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one.

Molecular Properties

Compound Name(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
PubChem CID96544534
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
SMILESO=C1C[C@@H](c2ccc3c(c2)OCO3)Nc2cc3c(cc21)OCO3
InChIInChI=1S/C17H13NO5/c19-13-5-11(9-1-2-14-15(3-9)21-7-20-14)18-12-6-17-16(4-10(12)13)22-8-23-17/h1-4,6,11,18H,5,7-8H2/t11-/m0/s1
InChIKeyIOWVMOVOGIWLFY-NSHDSACASA-N
XLogP2.88
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one with MolForge

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Launch Full Analysis

Related Compounds

6-(4-fluorophenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 10803041
6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 71753924
(6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 97045976
3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
CID 116837297
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 82158646
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 86326370
7-(1,3-benzodioxol-5-yl)-13,15-dioxa-2-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),3,5,10,12(16)-pentaen-9-one
CID 102388483
2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 171665791
(2R)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 86312786
2-(4-hydroxyphenyl)-2,3-dihydro-1H-quinolin-4-one
CID 78099399

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one?
The IUPAC name of (6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one (CID 96544534) is (6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one.
What is the SMILES notation for (6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one?
The canonical SMILES for (6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one is O=C1C[C@@H](c2ccc3c(c2)OCO3)Nc2cc3c(cc21)OCO3.
What is the InChIKey of (6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one?
The InChIKey is IOWVMOVOGIWLFY-NSHDSACASA-N. The full InChI is InChI=1S/C17H13NO5/c19-13-5-11(9-1-2-14-15(3-9)21-7-20-14)18-12-6-17-16(4-10(12)13)22-8-23-17/h1-4,6,11,18H,5,7-8H2/t11-/m0/s1.
What are the key properties of (6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one?
(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one has a molecular weight of 311.29 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one is sourced from PubChem (CID 96544534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).