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

C25H21F6N5O3 — CID 170786676

IUPAC3-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
SMILESC=C(O/N=C(\C)c1ccc(CN2C(=O)C(N)CC(F)(F)c3cc(F)c(-c4nnc(C)o4)cc32)cc1)C(F)(F)F
InChIInChI=1S/C25H21F6N5O3/c1-12(35-39-13(2)25(29,30)31)16-6-4-15(5-7-16)11-36-21-8-17(22-34-33-14(3)38-22)19(26)9-18(21)24(27,28)10-20(32)23(36)37/h4-9,20H,2,10-11,32H2,1,3H3/b35-12+
InChIKeyGFIIJKIXBANSCX-RHQFVSDJSA-N
MW553.46 g/mol
LogP5.36
Rot. Bonds6

About 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

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 (PubChem CID 170786676) has the molecular formula C25H21F6N5O3 and a molecular weight of 553.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID170786676
Molecular FormulaC25H21F6N5O3
Molecular Weight553.46 g/mol
Exact Mass553.15
IUPAC Name3-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
SMILESC=C(O/N=C(\C)c1ccc(CN2C(=O)C(N)CC(F)(F)c3cc(F)c(-c4nnc(C)o4)cc32)cc1)C(F)(F)F
InChIInChI=1S/C25H21F6N5O3/c1-12(35-39-13(2)25(29,30)31)16-6-4-15(5-7-16)11-36-21-8-17(22-34-33-14(3)38-22)19(26)9-18(21)24(27,28)10-20(32)23(36)37/h4-9,20H,2,10-11,32H2,1,3H3/b35-12+
InChIKeyGFIIJKIXBANSCX-RHQFVSDJSA-N
XLogP5.36
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(O/N=C(\C)c1ccc(CN2C(=O)C(N)CC(F)(F)c3cc(F)c(-c4nnc(C)o4)cc32)cc1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GFIIJKIXBANSCX-RHQFVSDJSA-N. The full InChI is InChI=1S/C25H21F6N5O3/c1-12(35-39-13(2)25(29,30)31)16-6-4-15(5-7-16)11-36-21-8-17(22-34-33-14(3)38-22)19(26)9-18(21)24(27,28)10-20(32)23(36)37/h4-9,20H,2,10-11,32H2,1,3H3/b35-12+.
What are the key properties of 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?
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 has a molecular weight of 553.46 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170786676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).