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

C30H27F2N5O3 — CID 170786672

IUPAC2-[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
SMILESCC(C)(C#N)c1nnc(-c2cc3c(cc2F)[C@](C)(F)C[C@H](N)C(=O)N3Cc2ccc(Oc3ccccc3)cc2)o1
InChIInChI=1S/C30H27F2N5O3/c1-29(2,17-33)28-36-35-26(40-28)21-13-25-22(14-23(21)31)30(3,32)15-24(34)27(38)37(25)16-18-9-11-20(12-10-18)39-19-7-5-4-6-8-19/h4-14,24H,15-16,34H2,1-3H3/t24-,30+/m0/s1
InChIKeyRXLGXUUJSMKQOW-QABMSTFYSA-N
MW543.57 g/mol
LogP5.92
Rot. Bonds6

About 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

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 (PubChem CID 170786672) has the molecular formula C30H27F2N5O3 and a molecular weight of 543.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170786672
Molecular FormulaC30H27F2N5O3
Molecular Weight543.57 g/mol
Exact Mass543.21
IUPAC Name2-[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
SMILESCC(C)(C#N)c1nnc(-c2cc3c(cc2F)[C@](C)(F)C[C@H](N)C(=O)N3Cc2ccc(Oc3ccccc3)cc2)o1
InChIInChI=1S/C30H27F2N5O3/c1-29(2,17-33)28-36-35-26(40-28)21-13-25-22(14-23(21)31)30(3,32)15-24(34)27(38)37(25)16-18-9-11-20(12-10-18)39-19-7-5-4-6-8-19/h4-14,24H,15-16,34H2,1-3H3/t24-,30+/m0/s1
InChIKeyRXLGXUUJSMKQOW-QABMSTFYSA-N
XLogP5.92
TPSA118.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C#N)c1nnc(-c2cc3c(cc2F)[C@](C)(F)C[C@H](N)C(=O)N3Cc2ccc(Oc3ccccc3)cc2)o1.
What is the InChIKey of 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?
The InChIKey is RXLGXUUJSMKQOW-QABMSTFYSA-N. The full InChI is InChI=1S/C30H27F2N5O3/c1-29(2,17-33)28-36-35-26(40-28)21-13-25-22(14-23(21)31)30(3,32)15-24(34)27(38)37(25)16-18-9-11-20(12-10-18)39-19-7-5-4-6-8-19/h4-14,24H,15-16,34H2,1-3H3/t24-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 543.57 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170786672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).