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

C27H29F2NO5 — CID 160546550

IUPAC2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4cccc(F)c4F)ccc3C2)CC1
InChIInChI=1S/C27H29F2NO5/c28-24-3-1-2-20(26(24)29)15-22(31)13-18-4-7-21-16-30(11-10-19(21)12-18)27(34)35-23-8-5-17(6-9-23)14-25(32)33/h1-4,7,12,17,23H,5-6,8-11,13-16H2,(H,32,33)
InChIKeyQXMUVDDPFAEJFS-UHFFFAOYSA-N
MW485.53 g/mol
LogP4.85
Rot. Bonds7

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

2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 160546550) has the molecular formula C27H29F2NO5 and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID160546550
Molecular FormulaC27H29F2NO5
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Name2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4cccc(F)c4F)ccc3C2)CC1
InChIInChI=1S/C27H29F2NO5/c28-24-3-1-2-20(26(24)29)15-22(31)13-18-4-7-21-16-30(11-10-19(21)12-18)27(34)35-23-8-5-17(6-9-23)14-25(32)33/h1-4,7,12,17,23H,5-6,8-11,13-16H2,(H,32,33)
InChIKeyQXMUVDDPFAEJFS-UHFFFAOYSA-N
XLogP4.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 160546550) is 2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4cccc(F)c4F)ccc3C2)CC1.
What is the InChIKey of 2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is QXMUVDDPFAEJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO5/c28-24-3-1-2-20(26(24)29)15-22(31)13-18-4-7-21-16-30(11-10-19(21)12-18)27(34)35-23-8-5-17(6-9-23)14-25(32)33/h1-4,7,12,17,23H,5-6,8-11,13-16H2,(H,32,33).
What are the key properties of 2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid has a molecular weight of 485.53 g/mol, XLogP of 4.85, 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-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 160546550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).