1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea

C31H33FN4O4 — CID 10280617

IUPAC1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
SMILESCOc1cc2c(c(OC)c1)C(Cc1ccc(OC)c(F)c1)N(CCNC(=O)Nc1ccnc3ccccc13)CC2
InChIInChI=1S/C31H33FN4O4/c1-38-22-18-21-11-14-36(15-13-34-31(37)35-26-10-12-33-25-7-5-4-6-23(25)26)27(30(21)29(19-22)40-3)17-20-8-9-28(39-2)24(32)16-20/h4-10,12,16,18-19,27H,11,13-15,17H2,1-3H3,(H2,33,34,35,37)
InChIKeyZHRRVNQMIWYGDS-UHFFFAOYSA-N
MW544.63 g/mol
LogP5.36
Rot. Bonds9

About 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea

1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea (PubChem CID 10280617) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea.

Molecular Properties

Compound Name1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
PubChem CID10280617
Molecular FormulaC31H33FN4O4
Molecular Weight544.63 g/mol
Exact Mass544.25
IUPAC Name1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
SMILESCOc1cc2c(c(OC)c1)C(Cc1ccc(OC)c(F)c1)N(CCNC(=O)Nc1ccnc3ccccc13)CC2
InChIInChI=1S/C31H33FN4O4/c1-38-22-18-21-11-14-36(15-13-34-31(37)35-26-10-12-33-25-7-5-4-6-23(25)26)27(30(21)29(19-22)40-3)17-20-8-9-28(39-2)24(32)16-20/h4-10,12,16,18-19,27H,11,13-15,17H2,1-3H3,(H2,33,34,35,37)
InChIKeyZHRRVNQMIWYGDS-UHFFFAOYSA-N
XLogP5.36
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea?
The IUPAC name of 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea (CID 10280617) is 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea.
What is the SMILES notation for 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea?
The canonical SMILES for 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea is COc1cc2c(c(OC)c1)C(Cc1ccc(OC)c(F)c1)N(CCNC(=O)Nc1ccnc3ccccc13)CC2.
What is the InChIKey of 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea?
The InChIKey is ZHRRVNQMIWYGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-38-22-18-21-11-14-36(15-13-34-31(37)35-26-10-12-33-25-7-5-4-6-23(25)26)27(30(21)29(19-22)40-3)17-20-8-9-28(39-2)24(32)16-20/h4-10,12,16,18-19,27H,11,13-15,17H2,1-3H3,(H2,33,34,35,37).
What are the key properties of 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea?
1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea has a molecular weight of 544.63 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea is sourced from PubChem (CID 10280617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).