ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one

C25H26FN5O5 — CID 143990702

IUPACethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one
SMILESCC.COC1=CC2=C(CC=C1)CN(C)C2=O.O=C1NC(=O)[C@H](C#Cc2cc(F)c3c(=O)[nH][nH]c3c2)N1
InChIInChI=1S/C12H7FN4O3.C11H13NO2.C2H6/c13-6-3-5(4-8-9(6)11(19)17-16-8)1-2-7-10(18)15-12(20)14-7;1-12-7-8-4-3-5-9(14-2)6-10(8)11(12)13;1-2/h3-4,7H,(H2,16,17,19)(H2,14,15,18,20);3,5-6H,4,7H2,1-2H3;1-2H3/t7-;;/m0../s1
InChIKeyVKLKTMDCIHGMNN-KLXURFKVSA-N
MW495.51 g/mol
LogP1.83
Rot. Bonds1

About ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one

ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one (PubChem CID 143990702) has the molecular formula C25H26FN5O5 and a molecular weight of 495.51 g/mol. Its IUPAC name is ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one.

Molecular Properties

Compound Nameethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one
PubChem CID143990702
Molecular FormulaC25H26FN5O5
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Nameethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one
SMILESCC.COC1=CC2=C(CC=C1)CN(C)C2=O.O=C1NC(=O)[C@H](C#Cc2cc(F)c3c(=O)[nH][nH]c3c2)N1
InChIInChI=1S/C12H7FN4O3.C11H13NO2.C2H6/c13-6-3-5(4-8-9(6)11(19)17-16-8)1-2-7-10(18)15-12(20)14-7;1-12-7-8-4-3-5-9(14-2)6-10(8)11(12)13;1-2/h3-4,7H,(H2,16,17,19)(H2,14,15,18,20);3,5-6H,4,7H2,1-2H3;1-2H3/t7-;;/m0../s1
InChIKeyVKLKTMDCIHGMNN-KLXURFKVSA-N
XLogP1.83
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one with MolForge

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Related Compounds

(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 143990703
4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 143991486
(4Z,6Z)-4-fluoro-5-hydroxy-2-methyl-8,9-dihydro-1H-cycloocta[c]pyrrol-3-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 143991524
(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 143991488

Frequently Asked Questions

What is the IUPAC name of ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one?
The IUPAC name of ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one (CID 143990702) is ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one.
What is the SMILES notation for ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one?
The canonical SMILES for ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one is CC.COC1=CC2=C(CC=C1)CN(C)C2=O.O=C1NC(=O)[C@H](C#Cc2cc(F)c3c(=O)[nH][nH]c3c2)N1.
What is the InChIKey of ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one?
The InChIKey is VKLKTMDCIHGMNN-KLXURFKVSA-N. The full InChI is InChI=1S/C12H7FN4O3.C11H13NO2.C2H6/c13-6-3-5(4-8-9(6)11(19)17-16-8)1-2-7-10(18)15-12(20)14-7;1-12-7-8-4-3-5-9(14-2)6-10(8)11(12)13;1-2/h3-4,7H,(H2,16,17,19)(H2,14,15,18,20);3,5-6H,4,7H2,1-2H3;1-2H3/t7-;;/m0../s1.
What are the key properties of ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one?
ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one has a molecular weight of 495.51 g/mol, XLogP of 1.83, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one is sourced from PubChem (CID 143990702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).