3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea

C26H30FN3O3S — CID 167263718

IUPAC3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(C)C(=O)NC1CC=C(S(=O)(=O)Cc2ccc3c(c2)CCNC3)C=C1F
InChIInChI=1S/C26H30FN3O3S/c1-18(20-6-4-3-5-7-20)30(2)26(31)29-25-11-10-23(15-24(25)27)34(32,33)17-19-8-9-22-16-28-13-12-21(22)14-19/h3-10,14-15,18,25,28H,11-13,16-17H2,1-2H3,(H,29,31)
InChIKeyIQSPJFOVNDRFHH-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.16
Rot. Bonds6

About 3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea

3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea (PubChem CID 167263718) has the molecular formula C26H30FN3O3S and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea
PubChem CID167263718
Molecular FormulaC26H30FN3O3S
Molecular Weight483.61 g/mol
Exact Mass483.20
IUPAC Name3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(C)C(=O)NC1CC=C(S(=O)(=O)Cc2ccc3c(c2)CCNC3)C=C1F
InChIInChI=1S/C26H30FN3O3S/c1-18(20-6-4-3-5-7-20)30(2)26(31)29-25-11-10-23(15-24(25)27)34(32,33)17-19-8-9-22-16-28-13-12-21(22)14-19/h3-10,14-15,18,25,28H,11-13,16-17H2,1-2H3,(H,29,31)
InChIKeyIQSPJFOVNDRFHH-UHFFFAOYSA-N
XLogP4.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea with MolForge

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-2-[(2,5-dimethylphenyl)methylsulfonyl]acetamide
CID 42948515
3-[(4-Fluorophenyl)methyl]-2,2-dioxo-1,6,7,11b-tetrahydro-[1,2,4]thiadiazino[5,4-a]isoquinolin-4-one
CID 60158381
3-[2-(2,4-Dimethylphenyl)ethyl]-1-ethyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72016645
1-(4-Methylsulfonylbutan-2-yl)-3-(naphthalen-2-ylmethyl)urea
CID 75381519
N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 172916375
3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15996005
N-benzhydryl-4-(isobutylsulfonyl)piperidine-1-carboxamide
CID 76148517
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 17407230
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 18552358
N-(1,1-dioxothiolan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 45800240
N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71859203
3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea
CID 97157286

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea?
The IUPAC name of 3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea (CID 167263718) is 3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea.
What is the SMILES notation for 3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea?
The canonical SMILES for 3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea is CC(c1ccccc1)N(C)C(=O)NC1CC=C(S(=O)(=O)Cc2ccc3c(c2)CCNC3)C=C1F.
What is the InChIKey of 3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea?
The InChIKey is IQSPJFOVNDRFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3S/c1-18(20-6-4-3-5-7-20)30(2)26(31)29-25-11-10-23(15-24(25)27)34(32,33)17-19-8-9-22-16-28-13-12-21(22)14-19/h3-10,14-15,18,25,28H,11-13,16-17H2,1-2H3,(H,29,31).
What are the key properties of 3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea?
3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea has a molecular weight of 483.61 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-1-methyl-1-(1-phenylethyl)urea is sourced from PubChem (CID 167263718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).