2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid

C27H28FNO5 — CID 58138125

IUPAC2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid
SMILESO=C(O)C=C1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccccc4F)ccc3C2)CC1
InChIInChI=1S/C27H28FNO5/c28-25-4-2-1-3-21(25)16-23(30)14-19-5-8-22-17-29(12-11-20(22)13-19)27(33)34-24-9-6-18(7-10-24)15-26(31)32/h1-5,8,13,15,24H,6-7,9-12,14,16-17H2,(H,31,32)/b18-15-
InChIKeyRCMJOYOXFKCQQZ-SDXDJHTJSA-N
MW465.52 g/mol
LogP4.63
Rot. Bonds6

About 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid

2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid (PubChem CID 58138125) has the molecular formula C27H28FNO5 and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid
PubChem CID58138125
Molecular FormulaC27H28FNO5
Molecular Weight465.52 g/mol
Exact Mass465.20
IUPAC Name2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid
SMILESO=C(O)C=C1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccccc4F)ccc3C2)CC1
InChIInChI=1S/C27H28FNO5/c28-25-4-2-1-3-21(25)16-23(30)14-19-5-8-22-17-29(12-11-20(22)13-19)27(33)34-24-9-6-18(7-10-24)15-26(31)32/h1-5,8,13,15,24H,6-7,9-12,14,16-17H2,(H,31,32)/b18-15-
InChIKeyRCMJOYOXFKCQQZ-SDXDJHTJSA-N
XLogP4.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid with MolForge

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Related Compounds

2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 160546550
2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
CID 58138206
2-[4-[6-[3-(3-methylsulfanylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 58138208
2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 160807516
2-[4-[6-[3-(5-chloro-2-pyridinyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 58138216
2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
CID 66935904
2-(2-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110726106
2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 50992366
6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118007702
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene
CID 170615715
2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid
CID 70793710
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid?
The IUPAC name of 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid (CID 58138125) is 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid.
What is the SMILES notation for 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid?
The canonical SMILES for 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid is O=C(O)C=C1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccccc4F)ccc3C2)CC1.
What is the InChIKey of 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid?
The InChIKey is RCMJOYOXFKCQQZ-SDXDJHTJSA-N. The full InChI is InChI=1S/C27H28FNO5/c28-25-4-2-1-3-21(25)16-23(30)14-19-5-8-22-17-29(12-11-20(22)13-19)27(33)34-24-9-6-18(7-10-24)15-26(31)32/h1-5,8,13,15,24H,6-7,9-12,14,16-17H2,(H,31,32)/b18-15-.
What are the key properties of 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid?
2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid has a molecular weight of 465.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexylidene]acetic acid is sourced from PubChem (CID 58138125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).