3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea

C25H31F2N3O2 — CID 118940411

IUPAC3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1
InChIInChI=1S/C25H31F2N3O2/c1-17(28-24(31)29(2)3)19-6-4-18(5-7-19)14-30-11-10-20-12-23(9-8-21(20)15-30)32-16-22-13-25(22,26)27/h4-9,12,17,22H,10-11,13-16H2,1-3H3,(H,28,31)/t17-,22?/m0/s1
InChIKeySKUFLEFUISAJIZ-LBOXEOMUSA-N
MW443.54 g/mol
LogP4.61
Rot. Bonds7

About 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea

3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea (PubChem CID 118940411) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea
PubChem CID118940411
Molecular FormulaC25H31F2N3O2
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1
InChIInChI=1S/C25H31F2N3O2/c1-17(28-24(31)29(2)3)19-6-4-18(5-7-19)14-30-11-10-20-12-23(9-8-21(20)15-30)32-16-22-13-25(22,26)27/h4-9,12,17,22H,10-11,13-16H2,1-3H3,(H,28,31)/t17-,22?/m0/s1
InChIKeySKUFLEFUISAJIZ-LBOXEOMUSA-N
XLogP4.61
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea (CID 118940411) is 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea is C[C@H](NC(=O)N(C)C)c1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1.
What is the InChIKey of 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea?
The InChIKey is SKUFLEFUISAJIZ-LBOXEOMUSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c1-17(28-24(31)29(2)3)19-6-4-18(5-7-19)14-30-11-10-20-12-23(9-8-21(20)15-30)32-16-22-13-25(22,26)27/h4-9,12,17,22H,10-11,13-16H2,1-3H3,(H,28,31)/t17-,22?/m0/s1.
What are the key properties of 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea?
3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea has a molecular weight of 443.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 118940411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).