(9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid

C34H30Cl2FNO4 — CID 142598344

IUPAC(9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2cc3c(cc2CN1Cc1ccccc1F)CC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CCO3
InChIInChI=1S/C34H30Cl2FNO4/c35-29-10-5-21(13-30(29)36)20-42-28-8-6-22(7-9-28)23-11-12-41-33-17-25-16-32(34(39)40)38(19-27(25)15-26(33)14-23)18-24-3-1-2-4-31(24)37/h1-10,13,15,17,23,32H,11-12,14,16,18-20H2,(H,39,40)/t23?,32-/m0/s1
InChIKeyWNFXMYWDOAAGAH-ZXFDNSAJSA-N
MW606.52 g/mol
LogP7.83
Rot. Bonds7

About (9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid

(9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid (PubChem CID 142598344) has the molecular formula C34H30Cl2FNO4 and a molecular weight of 606.52 g/mol. Its IUPAC name is (9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid.

Molecular Properties

Compound Name(9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid
PubChem CID142598344
Molecular FormulaC34H30Cl2FNO4
Molecular Weight606.52 g/mol
Exact Mass605.15
IUPAC Name(9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2cc3c(cc2CN1Cc1ccccc1F)CC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CCO3
InChIInChI=1S/C34H30Cl2FNO4/c35-29-10-5-21(13-30(29)36)20-42-28-8-6-22(7-9-28)23-11-12-41-33-17-25-16-32(34(39)40)38(19-27(25)15-26(33)14-23)18-24-3-1-2-4-31(24)37/h1-10,13,15,17,23,32H,11-12,14,16,18-20H2,(H,39,40)/t23?,32-/m0/s1
InChIKeyWNFXMYWDOAAGAH-ZXFDNSAJSA-N
XLogP7.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.52
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid?
The IUPAC name of (9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid (CID 142598344) is (9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid.
What is the SMILES notation for (9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid?
The canonical SMILES for (9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid is O=C(O)[C@@H]1Cc2cc3c(cc2CN1Cc1ccccc1F)CC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CCO3.
What is the InChIKey of (9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid?
The InChIKey is WNFXMYWDOAAGAH-ZXFDNSAJSA-N. The full InChI is InChI=1S/C34H30Cl2FNO4/c35-29-10-5-21(13-30(29)36)20-42-28-8-6-22(7-9-28)23-11-12-41-33-17-25-16-32(34(39)40)38(19-27(25)15-26(33)14-23)18-24-3-1-2-4-31(24)37/h1-10,13,15,17,23,32H,11-12,14,16,18-20H2,(H,39,40)/t23?,32-/m0/s1.
What are the key properties of (9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid?
(9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid has a molecular weight of 606.52 g/mol, XLogP of 7.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylic acid is sourced from PubChem (CID 142598344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).