3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide

C28H28ClF4N3O5 — CID 10008682

IUPAC3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide
SMILESCC[C@@H](C(=O)NC(CC(=O)N(CC)CC)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C28H28ClF4N3O5/c1-4-21(36-10-9-15-7-8-16(29)11-17(15)28(36)40)27(39)34-20(13-23(38)35(5-2)6-3)22(37)14-41-26-24(32)18(30)12-19(31)25(26)33/h7-12,20-21H,4-6,13-14H2,1-3H3,(H,34,39)/t20?,21-/m0/s1
InChIKeyDWONGUWAYBYSOI-LBAQZLPGSA-N
MW597.99 g/mol
LogP4.55
Rot. Bonds12

About 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide

3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide (PubChem CID 10008682) has the molecular formula C28H28ClF4N3O5 and a molecular weight of 597.99 g/mol. Its IUPAC name is 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide.

Molecular Properties

Compound Name3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide
PubChem CID10008682
Molecular FormulaC28H28ClF4N3O5
Molecular Weight597.99 g/mol
Exact Mass597.17
IUPAC Name3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide
SMILESCC[C@@H](C(=O)NC(CC(=O)N(CC)CC)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C28H28ClF4N3O5/c1-4-21(36-10-9-15-7-8-16(29)11-17(15)28(36)40)27(39)34-20(13-23(38)35(5-2)6-3)22(37)14-41-26-24(32)18(30)12-19(31)25(26)33/h7-12,20-21H,4-6,13-14H2,1-3H3,(H,34,39)/t20?,21-/m0/s1
InChIKeyDWONGUWAYBYSOI-LBAQZLPGSA-N
XLogP4.55
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.99
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide?
The IUPAC name of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide (CID 10008682) is 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide.
What is the SMILES notation for 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide?
The canonical SMILES for 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide is CC[C@@H](C(=O)NC(CC(=O)N(CC)CC)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O.
What is the InChIKey of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide?
The InChIKey is DWONGUWAYBYSOI-LBAQZLPGSA-N. The full InChI is InChI=1S/C28H28ClF4N3O5/c1-4-21(36-10-9-15-7-8-16(29)11-17(15)28(36)40)27(39)34-20(13-23(38)35(5-2)6-3)22(37)14-41-26-24(32)18(30)12-19(31)25(26)33/h7-12,20-21H,4-6,13-14H2,1-3H3,(H,34,39)/t20?,21-/m0/s1.
What are the key properties of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide?
3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide has a molecular weight of 597.99 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N,N-diethyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide is sourced from PubChem (CID 10008682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).