(3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H21FN4O3 — CID 165386881

IUPAC(3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(-c2ccc3c(c2F)[C@@H](C)N([C@H]2CCC(=O)NC2=O)C3=O)nc(N)c1C
InChIInChI=1S/C21H21FN4O3/c1-9-8-14(24-19(23)10(9)2)12-4-5-13-17(18(12)22)11(3)26(21(13)29)15-6-7-16(27)25-20(15)28/h4-5,8,11,15H,6-7H2,1-3H3,(H2,23,24)(H,25,27,28)/t11-,15+/m1/s1
InChIKeyCNRNDVOTRSDMEF-ABAIWWIYSA-N
MW396.42 g/mol
LogP2.41
Rot. Bonds2

About (3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165386881) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is (3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165386881
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name(3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(-c2ccc3c(c2F)[C@@H](C)N([C@H]2CCC(=O)NC2=O)C3=O)nc(N)c1C
InChIInChI=1S/C21H21FN4O3/c1-9-8-14(24-19(23)10(9)2)12-4-5-13-17(18(12)22)11(3)26(21(13)29)15-6-7-16(27)25-20(15)28/h4-5,8,11,15H,6-7H2,1-3H3,(H2,23,24)(H,25,27,28)/t11-,15+/m1/s1
InChIKeyCNRNDVOTRSDMEF-ABAIWWIYSA-N
XLogP2.41
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165386881) is (3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(-c2ccc3c(c2F)[C@@H](C)N([C@H]2CCC(=O)NC2=O)C3=O)nc(N)c1C.
What is the InChIKey of (3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CNRNDVOTRSDMEF-ABAIWWIYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-9-8-14(24-19(23)10(9)2)12-4-5-13-17(18(12)22)11(3)26(21(13)29)15-6-7-16(27)25-20(15)28/h4-5,8,11,15H,6-7H2,1-3H3,(H2,23,24)(H,25,27,28)/t11-,15+/m1/s1.
What are the key properties of (3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.42 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165386881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).