(3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one

C23H20N4O4S — CID 139404648

IUPAC(3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one
SMILESC[C@H]1Oc2nc(N3C(=O)c4c(cccc4S(C)=O)C3c3cccnc3)ccc2N(C)C1=O
InChIInChI=1S/C23H20N4O4S/c1-13-22(28)26(2)16-9-10-18(25-21(16)31-13)27-20(14-6-5-11-24-12-14)15-7-4-8-17(32(3)30)19(15)23(27)29/h4-13,20H,1-3H3/t13-,20?,32?/m1/s1
InChIKeyNSZQDZVAZYNISJ-GKVGEJSFSA-N
MW448.50 g/mol
LogP2.71
Rot. Bonds3

About (3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one

(3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 139404648) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one
PubChem CID139404648
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name(3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one
SMILESC[C@H]1Oc2nc(N3C(=O)c4c(cccc4S(C)=O)C3c3cccnc3)ccc2N(C)C1=O
InChIInChI=1S/C23H20N4O4S/c1-13-22(28)26(2)16-9-10-18(25-21(16)31-13)27-20(14-6-5-11-24-12-14)15-7-4-8-17(32(3)30)19(15)23(27)29/h4-13,20H,1-3H3/t13-,20?,32?/m1/s1
InChIKeyNSZQDZVAZYNISJ-GKVGEJSFSA-N
XLogP2.71
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1,3-dimethyl-6-(4-methylsulfanyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one
CID 155394911
1,3-dimethyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one
CID 155385073
2-methyl-7-methylsulfinyl-3-pyridin-3-yl-3H-isoindol-1-one
CID 155394811
(3R)-1,3,4-trimethyl-6-(4-methylsulfanyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 139404589
4-cyclopropyl-1,3-dimethyl-6-(4-methylsulfonyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 155657858
4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 139404681
4-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 155657861
(7R)-8-cyclopropyl-2-(5-fluoro-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-5,7-dimethyl-7H-pteridin-6-one
CID 155385071
N-cyclopropyl-1-(4-fluorophenyl)-3-oxo-2-(1,3,4-trimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl)-1H-isoindole-4-carboxamide
CID 155385128
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108630190
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629557
4-hydroxy-1-naphthalen-1-yl-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591725

Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of (3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one (CID 139404648) is (3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for (3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for (3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one is C[C@H]1Oc2nc(N3C(=O)c4c(cccc4S(C)=O)C3c3cccnc3)ccc2N(C)C1=O.
What is the InChIKey of (3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is NSZQDZVAZYNISJ-GKVGEJSFSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-13-22(28)26(2)16-9-10-18(25-21(16)31-13)27-20(14-6-5-11-24-12-14)15-7-4-8-17(32(3)30)19(15)23(27)29/h4-13,20H,1-3H3/t13-,20?,32?/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one?
(3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 448.50 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-6-(4-methylsulfinyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 139404648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).