N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide

C25H28F2N2O3 — CID 118940424

IUPACN-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide
SMILESCCC(=O)N[C@@H](C)c1ccc(CN2CC(=O)c3cc(OCC4CC4(F)F)ccc3C2)cc1
InChIInChI=1S/C25H28F2N2O3/c1-3-24(31)28-16(2)18-6-4-17(5-7-18)12-29-13-19-8-9-21(10-22(19)23(30)14-29)32-15-20-11-25(20,26)27/h4-10,16,20H,3,11-15H2,1-2H3,(H,28,31)/t16-,20?/m0/s1
InChIKeyRASPNMHPNUMAJJ-DJZRFWRSSA-N
MW442.51 g/mol
LogP4.51
Rot. Bonds8

About N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide

N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide (PubChem CID 118940424) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide
PubChem CID118940424
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC NameN-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide
SMILESCCC(=O)N[C@@H](C)c1ccc(CN2CC(=O)c3cc(OCC4CC4(F)F)ccc3C2)cc1
InChIInChI=1S/C25H28F2N2O3/c1-3-24(31)28-16(2)18-6-4-17(5-7-18)12-29-13-19-8-9-21(10-22(19)23(30)14-29)32-15-20-11-25(20,26)27/h4-10,16,20H,3,11-15H2,1-2H3,(H,28,31)/t16-,20?/m0/s1
InChIKeyRASPNMHPNUMAJJ-DJZRFWRSSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide?
The IUPAC name of N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide (CID 118940424) is N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide.
What is the SMILES notation for N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide?
The canonical SMILES for N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide is CCC(=O)N[C@@H](C)c1ccc(CN2CC(=O)c3cc(OCC4CC4(F)F)ccc3C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide?
The InChIKey is RASPNMHPNUMAJJ-DJZRFWRSSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-3-24(31)28-16(2)18-6-4-17(5-7-18)12-29-13-19-8-9-21(10-22(19)23(30)14-29)32-15-20-11-25(20,26)27/h4-10,16,20H,3,11-15H2,1-2H3,(H,28,31)/t16-,20?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide?
N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide has a molecular weight of 442.51 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide is sourced from PubChem (CID 118940424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).