(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione

About (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 46199948) has the molecular formula C30H25F2N5O5 and a molecular weight of 573.56 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name	(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID	46199948
Molecular Formula	C30H25F2N5O5
Molecular Weight	573.56 g/mol
Exact Mass	573.18
IUPAC Name	(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione
SMILES	COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)c(F)c3)NC(=O)NC1=O)C2
InChI	InChI=1S/C30H25F2N5O5/c1-41-23-8-6-19-16-37(27(38)25(19)26(23)32)17-30(28(39)34-29(40)35-30)10-9-18-5-7-20(21(31)15-18)22-3-2-4-24(33-22)36-11-13-42-14-12-36/h2-8,15H,11-14,16-17H2,1H3,(H2,34,35,39,40)/t30-/m1/s1
InChIKey	QQEIDFSHQUMVQD-SSEXGKCCSA-N
XLogP	2.46
TPSA	113.10 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 46199948) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)c(F)c3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is QQEIDFSHQUMVQD-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H25F2N5O5/c1-41-23-8-6-19-16-37(27(38)25(19)26(23)32)17-30(28(39)34-29(40)35-30)10-9-18-5-7-20(21(31)15-18)22-3-2-4-24(33-22)36-11-13-42-14-12-36/h2-8,15H,11-14,16-17H2,1H3,(H2,34,35,39,40)/t30-/m1/s1.

What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione?

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 573.56 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).