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

C25H31F2N3O2 — CID 118939077

IUPAC1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea
SMILESCCNC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1
InChIInChI=1S/C25H31F2N3O2/c1-3-28-24(31)29-17(2)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,3,10-11,13-16H2,1-2H3,(H2,28,29,31)/t17-,22?/m0/s1
InChIKeyQTKBGBISZUJJKK-LBOXEOMUSA-N
MW443.54 g/mol
LogP4.66
Rot. Bonds8

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

1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea (PubChem CID 118939077) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is 1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea.

Molecular Properties

Compound Name1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea
PubChem CID118939077
Molecular FormulaC25H31F2N3O2
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea
SMILESCCNC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1
InChIInChI=1S/C25H31F2N3O2/c1-3-28-24(31)29-17(2)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,3,10-11,13-16H2,1-2H3,(H2,28,29,31)/t17-,22?/m0/s1
InChIKeyQTKBGBISZUJJKK-LBOXEOMUSA-N
XLogP4.66
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea?
The IUPAC name of 1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea (CID 118939077) is 1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea.
What is the SMILES notation for 1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea?
The canonical SMILES for 1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea is CCNC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1.
What is the InChIKey of 1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea?
The InChIKey is QTKBGBISZUJJKK-LBOXEOMUSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c1-3-28-24(31)29-17(2)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,3,10-11,13-16H2,1-2H3,(H2,28,29,31)/t17-,22?/m0/s1.
What are the key properties of 1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea?
1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea has a molecular weight of 443.54 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea is sourced from PubChem (CID 118939077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).