(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

C24H21FN6O6 — CID 46199503

IUPAC(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCNC(=O)C5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H21FN6O6/c1-36-15-3-2-12-9-31(21(33)19(12)20(15)25)11-24(22(34)28-23(35)29-24)16-8-13-14(37-16)4-5-17(27-13)30-7-6-26-18(32)10-30/h2-5,8H,6-7,9-11H2,1H3,(H,26,32)(H2,28,29,34,35)/t24-/m0/s1
InChIKeyWSTMGDNKJKKYFC-DEOSSOPVSA-N
MW508.47 g/mol
LogP0.60
Rot. Bonds5

About (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 46199503) has the molecular formula C24H21FN6O6 and a molecular weight of 508.47 g/mol. Its IUPAC name is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
PubChem CID46199503
Molecular FormulaC24H21FN6O6
Molecular Weight508.47 g/mol
Exact Mass508.15
IUPAC Name(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCNC(=O)C5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H21FN6O6/c1-36-15-3-2-12-9-31(21(33)19(12)20(15)25)11-24(22(34)28-23(35)29-24)16-8-13-14(37-16)4-5-17(27-13)30-7-6-26-18(32)10-30/h2-5,8H,6-7,9-11H2,1H3,(H,26,32)(H2,28,29,34,35)/t24-/m0/s1
InChIKeyWSTMGDNKJKKYFC-DEOSSOPVSA-N
XLogP0.60
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 46199503) is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCNC(=O)C5)ccc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The InChIKey is WSTMGDNKJKKYFC-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21FN6O6/c1-36-15-3-2-12-9-31(21(33)19(12)20(15)25)11-24(22(34)28-23(35)29-24)16-8-13-14(37-16)4-5-17(27-13)30-7-6-26-18(32)10-30/h2-5,8H,6-7,9-11H2,1H3,(H,26,32)(H2,28,29,34,35)/t24-/m0/s1.
What are the key properties of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 508.47 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).