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

C27H28FNO5 — CID 58138122

IUPAC2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexen-1-yl]acetic acid
SMILESO=C(O)CC1=CCC(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/h1-6,8,13,24H,7,9-12,14-17H2,(H,31,32)
InChIKeyNTILIRKDCXQYHT-UHFFFAOYSA-N
MW465.52 g/mol
LogP4.63
Rot. Bonds7

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

2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexen-1-yl]acetic acid (PubChem CID 58138122) 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]oxycyclohexen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexen-1-yl]acetic acid
PubChem CID58138122
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]oxycyclohexen-1-yl]acetic acid
SMILESO=C(O)CC1=CCC(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/h1-6,8,13,24H,7,9-12,14-17H2,(H,31,32)
InChIKeyNTILIRKDCXQYHT-UHFFFAOYSA-N
XLogP4.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexen-1-yl]acetic acid?
The IUPAC name of 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexen-1-yl]acetic acid (CID 58138122) is 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexen-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexen-1-yl]acetic acid?
The canonical SMILES for 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexen-1-yl]acetic acid is O=C(O)CC1=CCC(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]oxycyclohexen-1-yl]acetic acid?
The InChIKey is NTILIRKDCXQYHT-UHFFFAOYSA-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/h1-6,8,13,24H,7,9-12,14-17H2,(H,31,32).
What are the key properties of 2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexen-1-yl]acetic acid?
2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexen-1-yl]acetic acid has a molecular weight of 465.52 g/mol, XLogP of 4.63, 7 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]oxycyclohexen-1-yl]acetic acid is sourced from PubChem (CID 58138122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).