6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C18H18FN3O3 — CID 140590676

IUPAC6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc3c(c2)CCN(C(=O)O)C3)c1
InChIInChI=1S/C18H18FN3O3/c1-11-2-5-15(19)16(8-11)21-17(23)20-14-4-3-13-10-22(18(24)25)7-6-12(13)9-14/h2-5,8-9H,6-7,10H2,1H3,(H,24,25)(H2,20,21,23)
InChIKeyWUPCJMOABXLOAT-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.81
Rot. Bonds2

About 6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 140590676) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID140590676
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc3c(c2)CCN(C(=O)O)C3)c1
InChIInChI=1S/C18H18FN3O3/c1-11-2-5-15(19)16(8-11)21-17(23)20-14-4-3-13-10-22(18(24)25)7-6-12(13)9-14/h2-5,8-9H,6-7,10H2,1H3,(H,24,25)(H2,20,21,23)
InChIKeyWUPCJMOABXLOAT-UHFFFAOYSA-N
XLogP3.81
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590675
6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590679
6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 90925343
1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689
1-(3-chloro-4-methylphenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 51046150
1-(2-fluoro-5-methylphenyl)-3-(3-methylphenyl)urea
CID 6467653
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea
CID 173032990
2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
CID 66935904
1-(2,5-difluorophenyl)-3-[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]urea
CID 46384382
2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid
CID 66935967
1-(2-fluoro-5-methylphenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 61346848

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 140590676) is 6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1ccc(F)c(NC(=O)Nc2ccc3c(c2)CCN(C(=O)O)C3)c1.
What is the InChIKey of 6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is WUPCJMOABXLOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-11-2-5-15(19)16(8-11)21-17(23)20-14-4-3-13-10-22(18(24)25)7-6-12(13)9-14/h2-5,8-9H,6-7,10H2,1H3,(H,24,25)(H2,20,21,23).
What are the key properties of 6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of 3.81, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 140590676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).