methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

C27H25ClF3N5O4 — CID 170786794

IUPACmethyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCOC(=O)N1CC2CC(c3nnc(-c4cc5c(cc4F)C(F)(F)C[C@@H](N)C(=O)N5Cc4ccc(Cl)cc4)o3)(C2)C1
InChIInChI=1S/C27H25ClF3N5O4/c1-39-25(38)35-11-15-8-26(9-15,13-35)24-34-33-22(40-24)17-6-21-18(7-19(17)29)27(30,31)10-20(32)23(37)36(21)12-14-2-4-16(28)5-3-14/h2-7,15,20H,8-13,32H2,1H3/t15?,20-,26?/m1/s1
InChIKeyOZMOMCOWJIXUAB-LFBMJQQISA-N
MW575.98 g/mol
LogP4.61
Rot. Bonds4

About methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 170786794) has the molecular formula C27H25ClF3N5O4 and a molecular weight of 575.98 g/mol. Its IUPAC name is methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID170786794
Molecular FormulaC27H25ClF3N5O4
Molecular Weight575.98 g/mol
Exact Mass575.15
IUPAC Namemethyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCOC(=O)N1CC2CC(c3nnc(-c4cc5c(cc4F)C(F)(F)C[C@@H](N)C(=O)N5Cc4ccc(Cl)cc4)o3)(C2)C1
InChIInChI=1S/C27H25ClF3N5O4/c1-39-25(38)35-11-15-8-26(9-15,13-35)24-34-33-22(40-24)17-6-21-18(7-19(17)29)27(30,31)10-20(32)23(37)36(21)12-14-2-4-16(28)5-3-14/h2-7,15,20H,8-13,32H2,1H3/t15?,20-,26?/m1/s1
InChIKeyOZMOMCOWJIXUAB-LFBMJQQISA-N
XLogP4.61
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.98
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 170786858
methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate
CID 169274315
3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one
CID 170786773
2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
CID 170786838
3-amino-5,5,7-trifluoro-8-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[[4-[(E)-C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yloxy)carbonimidoyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one
CID 170786676
3-amino-8-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-5-methyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one
CID 170786959
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate
CID 175767726
2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
CID 170787134
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171774070
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171774026
2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
CID 170787114
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 174157344

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 170786794) is methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is COC(=O)N1CC2CC(c3nnc(-c4cc5c(cc4F)C(F)(F)C[C@@H](N)C(=O)N5Cc4ccc(Cl)cc4)o3)(C2)C1.
What is the InChIKey of methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is OZMOMCOWJIXUAB-LFBMJQQISA-N. The full InChI is InChI=1S/C27H25ClF3N5O4/c1-39-25(38)35-11-15-8-26(9-15,13-35)24-34-33-22(40-24)17-6-21-18(7-19(17)29)27(30,31)10-20(32)23(37)36(21)12-14-2-4-16(28)5-3-14/h2-7,15,20H,8-13,32H2,1H3/t15?,20-,26?/m1/s1.
What are the key properties of methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?
methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 575.98 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(3R)-3-amino-1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 170786794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).