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

C24H29F2N3O2 — CID 118940410

IUPAC1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-methylurea
SMILESCNC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1
InChIInChI=1S/C24H29F2N3O2/c1-16(28-23(30)27-2)18-5-3-17(4-6-18)13-29-10-9-19-11-22(8-7-20(19)14-29)31-15-21-12-24(21,25)26/h3-8,11,16,21H,9-10,12-15H2,1-2H3,(H2,27,28,30)/t16-,21?/m0/s1
InChIKeyASZFJTQPOKOMHH-BJQOMGFOSA-N
MW429.51 g/mol
LogP4.27
Rot. Bonds7

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

1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-methylurea (PubChem CID 118940410) has the molecular formula C24H29F2N3O2 and a molecular weight of 429.51 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-methylurea.

Molecular Properties

Compound Name1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-methylurea
PubChem CID118940410
Molecular FormulaC24H29F2N3O2
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-methylurea
SMILESCNC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1
InChIInChI=1S/C24H29F2N3O2/c1-16(28-23(30)27-2)18-5-3-17(4-6-18)13-29-10-9-19-11-22(8-7-20(19)14-29)31-15-21-12-24(21,25)26/h3-8,11,16,21H,9-10,12-15H2,1-2H3,(H2,27,28,30)/t16-,21?/m0/s1
InChIKeyASZFJTQPOKOMHH-BJQOMGFOSA-N
XLogP4.27
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.27
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-methylurea?
The IUPAC name of 1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-methylurea (CID 118940410) is 1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-methylurea.
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-methylurea?
The canonical SMILES for 1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-methylurea is CNC(=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-methylurea?
The InChIKey is ASZFJTQPOKOMHH-BJQOMGFOSA-N. The full InChI is InChI=1S/C24H29F2N3O2/c1-16(28-23(30)27-2)18-5-3-17(4-6-18)13-29-10-9-19-11-22(8-7-20(19)14-29)31-15-21-12-24(21,25)26/h3-8,11,16,21H,9-10,12-15H2,1-2H3,(H2,27,28,30)/t16-,21?/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-methylurea?
1-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-methylurea has a molecular weight of 429.51 g/mol, XLogP of 4.27, 7 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-methylurea is sourced from PubChem (CID 118940410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).