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

C27H29F2NO5 — CID 58138147

IUPAC2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccc(F)c(F)c4)ccc3C2)CC1
InChIInChI=1S/C27H29F2NO5/c28-24-8-4-19(14-25(24)29)13-22(31)12-18-1-5-21-16-30(10-9-20(21)11-18)27(34)35-23-6-2-17(3-7-23)15-26(32)33/h1,4-5,8,11,14,17,23H,2-3,6-7,9-10,12-13,15-16H2,(H,32,33)
InChIKeySINKHLJUURNXGS-UHFFFAOYSA-N
MW485.53 g/mol
LogP4.85
Rot. Bonds7

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

2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 58138147) has the molecular formula C27H29F2NO5 and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID58138147
Molecular FormulaC27H29F2NO5
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Name2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccc(F)c(F)c4)ccc3C2)CC1
InChIInChI=1S/C27H29F2NO5/c28-24-8-4-19(14-25(24)29)13-22(31)12-18-1-5-21-16-30(10-9-20(21)11-18)27(34)35-23-6-2-17(3-7-23)15-26(32)33/h1,4-5,8,11,14,17,23H,2-3,6-7,9-10,12-13,15-16H2,(H,32,33)
InChIKeySINKHLJUURNXGS-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-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid with MolForge

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Related Compounds

2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid
CID 71611689
2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611691
2-[2-fluoro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611693
2-[3-fluoro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611831
2-[2-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611833
2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611970
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611971
2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612101
2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612350
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propylphenyl]acetic acid
CID 89649109
2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-ylphenyl]acetic acid
CID 89649327
2-[3-fluoro-4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 89649371

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 58138147) is 2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccc(F)c(F)c4)ccc3C2)CC1.
What is the InChIKey of 2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is SINKHLJUURNXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO5/c28-24-8-4-19(14-25(24)29)13-22(31)12-18-1-5-21-16-30(10-9-20(21)11-18)27(34)35-23-6-2-17(3-7-23)15-26(32)33/h1,4-5,8,11,14,17,23H,2-3,6-7,9-10,12-13,15-16H2,(H,32,33).
What are the key properties of 2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-[3-(3,4-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-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 58138147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).