2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid

C49H43Cl2FN2O6 — CID 66719209

IUPAC2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C49H43Cl2FN2O6/c1-2-43(34-6-4-3-5-7-34)54-27-37-26-46-45(59-29-47(60-46)35-15-19-39(20-16-35)58-28-31-10-21-40(50)41(51)22-31)25-36(37)24-44(54)48(55)53-42(49(56)57)23-30-8-11-32(12-9-30)33-13-17-38(52)18-14-33/h3-22,25-26,42-44,47H,2,23-24,27-29H2,1H3,(H,53,55)(H,56,57)/t42?,43-,44-,47+/m0/s1
InChIKeyFVOAARRLBXEBAM-VNXFYEEJSA-N
MW845.80 g/mol
LogP10.58
Rot. Bonds13

About 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid

2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid (PubChem CID 66719209) has the molecular formula C49H43Cl2FN2O6 and a molecular weight of 845.80 g/mol. Its IUPAC name is 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
PubChem CID66719209
Molecular FormulaC49H43Cl2FN2O6
Molecular Weight845.80 g/mol
Exact Mass844.25
IUPAC Name2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C49H43Cl2FN2O6/c1-2-43(34-6-4-3-5-7-34)54-27-37-26-46-45(59-29-47(60-46)35-15-19-39(20-16-35)58-28-31-10-21-40(50)41(51)22-31)25-36(37)24-44(54)48(55)53-42(49(56)57)23-30-8-11-32(12-9-30)33-13-17-38(52)18-14-33/h3-22,25-26,42-44,47H,2,23-24,27-29H2,1H3,(H,53,55)(H,56,57)/t42?,43-,44-,47+/m0/s1
InChIKeyFVOAARRLBXEBAM-VNXFYEEJSA-N
XLogP10.58
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.80
LogP ≤ 510.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid
CID 58327385
2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyrimidin-4-ylphenyl)propanoic acid
CID 66719689
2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid
CID 76761582
2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid
CID 67249834
3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 66923068
tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate
CID 67249432
3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 66923007
3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
CID 76761877
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(propan-2-ylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
CID 163502773
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-hydroxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
CID 67249904
(3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid
CID 91551389
2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethylpyrazole-3-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90696948

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
The IUPAC name of 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid (CID 66719209) is 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
The canonical SMILES for 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid is CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
The InChIKey is FVOAARRLBXEBAM-VNXFYEEJSA-N. The full InChI is InChI=1S/C49H43Cl2FN2O6/c1-2-43(34-6-4-3-5-7-34)54-27-37-26-46-45(59-29-47(60-46)35-15-19-39(20-16-35)58-28-31-10-21-40(50)41(51)22-31)25-36(37)24-44(54)48(55)53-42(49(56)57)23-30-8-11-32(12-9-30)33-13-17-38(52)18-14-33/h3-22,25-26,42-44,47H,2,23-24,27-29H2,1H3,(H,53,55)(H,56,57)/t42?,43-,44-,47+/m0/s1.
What are the key properties of 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid has a molecular weight of 845.80 g/mol, XLogP of 10.58, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid is sourced from PubChem (CID 66719209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).