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

C24H26F2N2O3 — CID 118940151

IUPACN-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(CN2CC(=O)c3cc(OCC4CC4(F)F)ccc3C2)cc1
InChIInChI=1S/C24H26F2N2O3/c1-15(27-16(2)29)18-5-3-17(4-6-18)11-28-12-19-7-8-21(9-22(19)23(30)13-28)31-14-20-10-24(20,25)26/h3-9,15,20H,10-14H2,1-2H3,(H,27,29)/t15-,20?/m0/s1
InChIKeySARJCVIPBYXLOL-OOJLDXBWSA-N
MW428.48 g/mol
LogP4.12
Rot. Bonds7

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

N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (PubChem CID 118940151) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 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]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
PubChem CID118940151
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC NameN-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(CN2CC(=O)c3cc(OCC4CC4(F)F)ccc3C2)cc1
InChIInChI=1S/C24H26F2N2O3/c1-15(27-16(2)29)18-5-3-17(4-6-18)11-28-12-19-7-8-21(9-22(19)23(30)13-28)31-14-20-10-24(20,25)26/h3-9,15,20H,10-14H2,1-2H3,(H,27,29)/t15-,20?/m0/s1
InChIKeySARJCVIPBYXLOL-OOJLDXBWSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.12
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]acetamide?
The IUPAC name of N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (CID 118940151) is N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.
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]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is CC(=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]acetamide?
The InChIKey is SARJCVIPBYXLOL-OOJLDXBWSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-15(27-16(2)29)18-5-3-17(4-6-18)11-28-12-19-7-8-21(9-22(19)23(30)13-28)31-14-20-10-24(20,25)26/h3-9,15,20H,10-14H2,1-2H3,(H,27,29)/t15-,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]acetamide?
N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]acetamide has a molecular weight of 428.48 g/mol, XLogP of 4.12, 7 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]acetamide is sourced from PubChem (CID 118940151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).