1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

C32H34F2N4O3 — CID 10303115

IUPAC1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCOc1cc2c(cc1OC)C(CCc1cc(F)ccc1F)N(CCNC(=O)Nc1cc(C)nc3ccccc13)CC2
InChIInChI=1S/C32H34F2N4O3/c1-20-16-28(24-6-4-5-7-27(24)36-20)37-32(39)35-13-15-38-14-12-21-18-30(40-2)31(41-3)19-25(21)29(38)11-8-22-17-23(33)9-10-26(22)34/h4-7,9-10,16-19,29H,8,11-15H2,1-3H3,(H2,35,36,37,39)
InChIKeyQOASOYQYNFSWQE-UHFFFAOYSA-N
MW560.65 g/mol
LogP6.19
Rot. Bonds9

About 1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 10303115) has the molecular formula C32H34F2N4O3 and a molecular weight of 560.65 g/mol. Its IUPAC name is 1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
PubChem CID10303115
Molecular FormulaC32H34F2N4O3
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Name1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCOc1cc2c(cc1OC)C(CCc1cc(F)ccc1F)N(CCNC(=O)Nc1cc(C)nc3ccccc13)CC2
InChIInChI=1S/C32H34F2N4O3/c1-20-16-28(24-6-4-5-7-27(24)36-20)37-32(39)35-13-15-38-14-12-21-18-30(40-2)31(41-3)19-25(21)29(38)11-8-22-17-23(33)9-10-26(22)34/h4-7,9-10,16-19,29H,8,11-15H2,1-3H3,(H2,35,36,37,39)
InChIKeyQOASOYQYNFSWQE-UHFFFAOYSA-N
XLogP6.19
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (CID 10303115) is 1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is COc1cc2c(cc1OC)C(CCc1cc(F)ccc1F)N(CCNC(=O)Nc1cc(C)nc3ccccc13)CC2.
What is the InChIKey of 1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is QOASOYQYNFSWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O3/c1-20-16-28(24-6-4-5-7-27(24)36-20)37-32(39)35-13-15-38-14-12-21-18-30(40-2)31(41-3)19-25(21)29(38)11-8-22-17-23(33)9-10-26(22)34/h4-7,9-10,16-19,29H,8,11-15H2,1-3H3,(H2,35,36,37,39).
What are the key properties of 1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 560.65 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[2-(2,5-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 10303115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).