1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea

C27H30FN3O3 — CID 42825739

IUPAC1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
SMILESCOc1cc2c(cc1OC)C(CNC(=O)Nc1ccc(C)cc1)N(Cc1ccccc1F)CC2
InChIInChI=1S/C27H30FN3O3/c1-18-8-10-21(11-9-18)30-27(32)29-16-24-22-15-26(34-3)25(33-2)14-19(22)12-13-31(24)17-20-6-4-5-7-23(20)28/h4-11,14-15,24H,12-13,16-17H2,1-3H3,(H2,29,30,32)
InChIKeyBHUDUMCNQCZEMM-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.07
Rot. Bonds7

About 1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea

1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea (PubChem CID 42825739) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
PubChem CID42825739
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
SMILESCOc1cc2c(cc1OC)C(CNC(=O)Nc1ccc(C)cc1)N(Cc1ccccc1F)CC2
InChIInChI=1S/C27H30FN3O3/c1-18-8-10-21(11-9-18)30-27(32)29-16-24-22-15-26(34-3)25(33-2)14-19(22)12-13-31(24)17-20-6-4-5-7-23(20)28/h4-11,14-15,24H,12-13,16-17H2,1-3H3,(H2,29,30,32)
InChIKeyBHUDUMCNQCZEMM-UHFFFAOYSA-N
XLogP5.07
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
CID 93151448
(1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144949
(1R)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144950
(1S)-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148392
(1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144933
N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148310
2-chloro-N-[[(1S)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148305
N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148357
N-[[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylpropanamide
CID 46144842
1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea
CID 46144145
3-chloro-N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148314
1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 93149593

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea (CID 42825739) is 1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea is COc1cc2c(cc1OC)C(CNC(=O)Nc1ccc(C)cc1)N(Cc1ccccc1F)CC2.
What is the InChIKey of 1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea?
The InChIKey is BHUDUMCNQCZEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-18-8-10-21(11-9-18)30-27(32)29-16-24-22-15-26(34-3)25(33-2)14-19(22)12-13-31(24)17-20-6-4-5-7-23(20)28/h4-11,14-15,24H,12-13,16-17H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea?
1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea has a molecular weight of 463.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 42825739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).