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

C25H32FN3O2 — CID 118940147

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

1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea (PubChem CID 118940147) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea
• PubChem CID: 118940147
• Molecular Formula: C25H32FN3O2
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.25
• IUPAC Name: 1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea
• SMILES: CCNC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
• InChI: InChI=1S/C25H32FN3O2/c1-3-27-25(30)28-17(2)20-8-6-18(7-9-20)13-29-14-21-10-11-22(31-16-19-4-5-19)12-23(21)24(26)15-29/h6-12,17,19,24H,3-5,13-16H2,1-2H3,(H2,27,28,30)/t17-,24?/m0/s1
• InChIKey: NNMDUTDAQFLRGO-KEJDIYNNSA-N
• XLogP: 4.88
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea?

The IUPAC name of 1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea (CID 118940147) is 1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea.

What is the SMILES notation for 1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea?

The canonical SMILES for 1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea is CCNC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1.

What is the InChIKey of 1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea?

The InChIKey is NNMDUTDAQFLRGO-KEJDIYNNSA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-3-27-25(30)28-17(2)20-8-6-18(7-9-20)13-29-14-21-10-11-22(31-16-19-4-5-19)12-23(21)24(26)15-29/h6-12,17,19,24H,3-5,13-16H2,1-2H3,(H2,27,28,30)/t17-,24?/m0/s1.

What are the key properties of 1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea?

1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea has a molecular weight of 425.55 g/mol, XLogP of 4.88, 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-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea is sourced from PubChem (CID 118940147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).