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

C31H26ClF4N3O6 — CID 10032157

IUPAC3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide
SMILESCC[C@@H](C(=O)NC(CC(=O)N(C)Oc1ccccc1)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C31H26ClF4N3O6/c1-3-24(39-12-11-17-9-10-18(32)13-20(17)31(39)43)30(42)37-23(15-26(41)38(2)45-19-7-5-4-6-8-19)25(40)16-44-29-27(35)21(33)14-22(34)28(29)36/h4-14,23-24H,3,15-16H2,1-2H3,(H,37,42)/t23?,24-/m0/s1
InChIKeyQZKOXJGANQNQCU-CGAIIQECSA-N
MW648.01 g/mol
LogP5.14
Rot. Bonds12

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

3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide (PubChem CID 10032157) has the molecular formula C31H26ClF4N3O6 and a molecular weight of 648.01 g/mol. Its IUPAC name is 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide.

Molecular Properties

Compound Name3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide
PubChem CID10032157
Molecular FormulaC31H26ClF4N3O6
Molecular Weight648.01 g/mol
Exact Mass647.14
IUPAC Name3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide
SMILESCC[C@@H](C(=O)NC(CC(=O)N(C)Oc1ccccc1)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C31H26ClF4N3O6/c1-3-24(39-12-11-17-9-10-18(32)13-20(17)31(39)43)30(42)37-23(15-26(41)38(2)45-19-7-5-4-6-8-19)25(40)16-44-29-27(35)21(33)14-22(34)28(29)36/h4-14,23-24H,3,15-16H2,1-2H3,(H,37,42)/t23?,24-/m0/s1
InChIKeyQZKOXJGANQNQCU-CGAIIQECSA-N
XLogP5.14
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.01
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide?
The IUPAC name of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide (CID 10032157) is 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-N-phenoxy-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-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide?
The canonical SMILES for 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide is CC[C@@H](C(=O)NC(CC(=O)N(C)Oc1ccccc1)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-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide?
The InChIKey is QZKOXJGANQNQCU-CGAIIQECSA-N. The full InChI is InChI=1S/C31H26ClF4N3O6/c1-3-24(39-12-11-17-9-10-18(32)13-20(17)31(39)43)30(42)37-23(15-26(41)38(2)45-19-7-5-4-6-8-19)25(40)16-44-29-27(35)21(33)14-22(34)28(29)36/h4-14,23-24H,3,15-16H2,1-2H3,(H,37,42)/t23?,24-/m0/s1.
What are the key properties of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide?
3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide has a molecular weight of 648.01 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-N-phenoxy-5-(2,3,5,6-tetrafluorophenoxy)pentanamide is sourced from PubChem (CID 10032157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).