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

C32H29F5N6O2 — CID 170786959

IUPAC3-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
SMILESCC1(F)CC(N)C(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)c2cc(-c3nnc(C45CNCC(C4)C5)o3)c(F)cc21
InChIInChI=1S/C32H29F5N6O2/c1-30(34)12-24(38)28(44)43(15-17-2-4-19(5-3-17)25-7-6-20(14-40-25)32(35,36)37)26-8-21(23(33)9-22(26)30)27-41-42-29(45-27)31-10-18(11-31)13-39-16-31/h2-9,14,18,24,39H,10-13,15-16,38H2,1H3
InChIKeyWJCBSGUMXVLCEQ-UHFFFAOYSA-N
MW624.61 g/mol
LogP5.66
Rot. Bonds5

About 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

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 (PubChem CID 170786959) has the molecular formula C32H29F5N6O2 and a molecular weight of 624.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID170786959
Molecular FormulaC32H29F5N6O2
Molecular Weight624.61 g/mol
Exact Mass624.23
IUPAC Name3-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
SMILESCC1(F)CC(N)C(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)c2cc(-c3nnc(C45CNCC(C4)C5)o3)c(F)cc21
InChIInChI=1S/C32H29F5N6O2/c1-30(34)12-24(38)28(44)43(15-17-2-4-19(5-3-17)25-7-6-20(14-40-25)32(35,36)37)26-8-21(23(33)9-22(26)30)27-41-42-29(45-27)31-10-18(11-31)13-39-16-31/h2-9,14,18,24,39H,10-13,15-16,38H2,1H3
InChIKeyWJCBSGUMXVLCEQ-UHFFFAOYSA-N
XLogP5.66
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.61
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
CID 170786948
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
2-[5-[(3S,5R)-3-amino-5,7-difluoro-5-methyl-2-oxo-1-[(4-phenoxyphenyl)methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
CID 170786672
methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate
CID 170786364
2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile
CID 170786893
1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 176890715
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
tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate
CID 170787229
(3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 164874604
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]-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(F)CC(N)C(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)c2cc(-c3nnc(C45CNCC(C4)C5)o3)c(F)cc21.
What is the InChIKey of 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?
The InChIKey is WJCBSGUMXVLCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F5N6O2/c1-30(34)12-24(38)28(44)43(15-17-2-4-19(5-3-17)25-7-6-20(14-40-25)32(35,36)37)26-8-21(23(33)9-22(26)30)27-41-42-29(45-27)31-10-18(11-31)13-39-16-31/h2-9,14,18,24,39H,10-13,15-16,38H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 624.61 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170786959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).