3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

C50H42Cl2N4O6 — CID 66923108

IUPAC3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
SMILESCC(c1ccccc1)N1Cc2cc3c(cc2CC1C(=O)NC(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)N(C)C(=O)C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C50H42Cl2N4O6/c1-30(34-6-4-3-5-7-34)56-28-39-26-46-44(55(2)49(58)47(62-46)37-17-19-40(20-18-37)61-29-33-12-21-41(51)42(52)22-33)24-38(39)25-45(56)48(57)54-43(50(59)60)23-31-8-13-35(14-9-31)36-15-10-32(27-53)11-16-36/h3-22,24,26,30,43,45,47H,23,25,28-29H2,1-2H3,(H,54,57)(H,59,60)
InChIKeyJJHXSXJFLMBPQE-UHFFFAOYSA-N
MW865.81 g/mol
LogP9.51
Rot. Bonds12

About 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (PubChem CID 66923108) has the molecular formula C50H42Cl2N4O6 and a molecular weight of 865.81 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
PubChem CID66923108
Molecular FormulaC50H42Cl2N4O6
Molecular Weight865.81 g/mol
Exact Mass864.25
IUPAC Name3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
SMILESCC(c1ccccc1)N1Cc2cc3c(cc2CC1C(=O)NC(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)N(C)C(=O)C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C50H42Cl2N4O6/c1-30(34-6-4-3-5-7-34)56-28-39-26-46-44(55(2)49(58)47(62-46)37-17-19-40(20-18-37)61-29-33-12-21-41(51)42(52)22-33)24-38(39)25-45(56)48(57)54-43(50(59)60)23-31-8-13-35(14-9-31)36-15-10-32(27-53)11-16-36/h3-22,24,26,30,43,45,47H,23,25,28-29H2,1-2H3,(H,54,57)(H,59,60)
InChIKeyJJHXSXJFLMBPQE-UHFFFAOYSA-N
XLogP9.51
TPSA132.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.81
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic 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 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (CID 66923108) is 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is CC(c1ccccc1)N1Cc2cc3c(cc2CC1C(=O)NC(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)N(C)C(=O)C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The InChIKey is JJHXSXJFLMBPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42Cl2N4O6/c1-30(34-6-4-3-5-7-34)56-28-39-26-46-44(55(2)49(58)47(62-46)37-17-19-40(20-18-37)61-29-33-12-21-41(51)42(52)22-33)24-38(39)25-45(56)48(57)54-43(50(59)60)23-31-8-13-35(14-9-31)36-15-10-32(27-53)11-16-36/h3-22,24,26,30,43,45,47H,23,25,28-29H2,1-2H3,(H,54,57)(H,59,60).
What are the key properties of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid has a molecular weight of 865.81 g/mol, XLogP of 9.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 66923108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).