benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate

C25H24ClFN2O5 — CID 10005662

IUPACbenzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OCc1ccccc1)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C25H24ClFN2O5/c1-2-21(29-11-10-17-8-9-18(26)12-19(17)25(29)33)24(32)28-20(22(30)14-27)13-23(31)34-15-16-6-4-3-5-7-16/h3-12,20-21H,2,13-15H2,1H3,(H,28,32)/t20?,21-/m0/s1
InChIKeyGSMQRODJPMCQHW-LBAQZLPGSA-N
MW486.93 g/mol
LogP3.76
Rot. Bonds10

About benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate

benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate (PubChem CID 10005662) has the molecular formula C25H24ClFN2O5 and a molecular weight of 486.93 g/mol. Its IUPAC name is benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate.

Molecular Properties

Compound Namebenzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
PubChem CID10005662
Molecular FormulaC25H24ClFN2O5
Molecular Weight486.93 g/mol
Exact Mass486.14
IUPAC Namebenzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OCc1ccccc1)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C25H24ClFN2O5/c1-2-21(29-11-10-17-8-9-18(26)12-19(17)25(29)33)24(32)28-20(22(30)14-27)13-23(31)34-15-16-6-4-3-5-7-16/h3-12,20-21H,2,13-15H2,1H3,(H,28,32)/t20?,21-/m0/s1
InChIKeyGSMQRODJPMCQHW-LBAQZLPGSA-N
XLogP3.76
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate with MolForge

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Related Compounds

CID 44432186
CID 44432186
CID 10128103
CID 10128103
CID 44432176
CID 44432176
CID 9850339
CID 9850339
CID 9933606
CID 9933606
CID 9986447
CID 9986447
CID 9987085
CID 9987085
CID 10003282
CID 10003282
CID 10004766
CID 10004766
CID 10009335
CID 10009335
CID 10030625
CID 10030625
CID 10032058
CID 10032058

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The IUPAC name of benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate (CID 10005662) is benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate.
What is the SMILES notation for benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The canonical SMILES for benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate is CC[C@@H](C(=O)NC(CC(=O)OCc1ccccc1)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O.
What is the InChIKey of benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The InChIKey is GSMQRODJPMCQHW-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H24ClFN2O5/c1-2-21(29-11-10-17-8-9-18(26)12-19(17)25(29)33)24(32)28-20(22(30)14-27)13-23(31)34-15-16-6-4-3-5-7-16/h3-12,20-21H,2,13-15H2,1H3,(H,28,32)/t20?,21-/m0/s1.
What are the key properties of benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate has a molecular weight of 486.93 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 10005662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).