7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one

C25H26FN5O4S — CID 143990716

IUPAC7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)NC(=O)NC1O)C2
InChIInChI=1S/C25H26FN5O4S/c1-35-19-5-3-17-13-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)7-6-16-2-4-18(27-12-16)14-30-8-10-36-11-9-30/h2-5,12,23,33H,8-11,13-15H2,1H3,(H2,28,29,34)/t23?,25-/m1/s1
InChIKeyMWPKFWLIEBKPIU-XSWBTSGESA-N
MW511.58 g/mol
LogP1.16
Rot. Bonds5

About 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one

7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one (PubChem CID 143990716) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one
PubChem CID143990716
Molecular FormulaC25H26FN5O4S
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC Name7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)NC(=O)NC1O)C2
InChIInChI=1S/C25H26FN5O4S/c1-35-19-5-3-17-13-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)7-6-16-2-4-18(27-12-16)14-30-8-10-36-11-9-30/h2-5,12,23,33H,8-11,13-15H2,1H3,(H2,28,29,34)/t23?,25-/m1/s1
InChIKeyMWPKFWLIEBKPIU-XSWBTSGESA-N
XLogP1.16
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?
The IUPAC name of 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one (CID 143990716) is 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?
The canonical SMILES for 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)NC(=O)NC1O)C2.
What is the InChIKey of 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?
The InChIKey is MWPKFWLIEBKPIU-XSWBTSGESA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-35-19-5-3-17-13-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)7-6-16-2-4-18(27-12-16)14-30-8-10-36-11-9-30/h2-5,12,23,33H,8-11,13-15H2,1H3,(H2,28,29,34)/t23?,25-/m1/s1.
What are the key properties of 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?
7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one has a molecular weight of 511.58 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 143990716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).