methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate

C34H32Cl2N2O6 — CID 142598500

IUPACmethyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)c1nc(C)oc1C)C[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CCO3
InChIInChI=1S/C34H32Cl2N2O6/c1-19-32(37-20(2)44-19)33(39)38-17-26-14-25-13-23(10-11-42-31(25)16-24(26)15-30(38)34(40)41-3)22-5-7-27(8-6-22)43-18-21-4-9-28(35)29(36)12-21/h4-9,12,14,16,23,30H,10-11,13,15,17-18H2,1-3H3/t23-,30+/m1/s1
InChIKeyHQAJZGZADQTGOR-DJUQAAIZSA-N
MW635.54 g/mol
LogP7.03
Rot. Bonds6

About methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate

methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate (PubChem CID 142598500) has the molecular formula C34H32Cl2N2O6 and a molecular weight of 635.54 g/mol. Its IUPAC name is methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate
PubChem CID142598500
Molecular FormulaC34H32Cl2N2O6
Molecular Weight635.54 g/mol
Exact Mass634.16
IUPAC Namemethyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)c1nc(C)oc1C)C[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CCO3
InChIInChI=1S/C34H32Cl2N2O6/c1-19-32(37-20(2)44-19)33(39)38-17-26-14-25-13-23(10-11-42-31(25)16-24(26)15-30(38)34(40)41-3)22-5-7-27(8-6-22)43-18-21-4-9-28(35)29(36)12-21/h4-9,12,14,16,23,30H,10-11,13,15,17-18H2,1-3H3/t23-,30+/m1/s1
InChIKeyHQAJZGZADQTGOR-DJUQAAIZSA-N
XLogP7.03
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.54
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate 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 methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate?
The IUPAC name of methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate (CID 142598500) is methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate.
What is the SMILES notation for methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate?
The canonical SMILES for methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate is COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)c1nc(C)oc1C)C[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CCO3.
What is the InChIKey of methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate?
The InChIKey is HQAJZGZADQTGOR-DJUQAAIZSA-N. The full InChI is InChI=1S/C34H32Cl2N2O6/c1-19-32(37-20(2)44-19)33(39)38-17-26-14-25-13-23(10-11-42-31(25)16-24(26)15-30(38)34(40)41-3)22-5-7-27(8-6-22)43-18-21-4-9-28(35)29(36)12-21/h4-9,12,14,16,23,30H,10-11,13,15,17-18H2,1-3H3/t23-,30+/m1/s1.
What are the key properties of methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate?
methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate has a molecular weight of 635.54 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate is sourced from PubChem (CID 142598500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).