2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide

C35H45F3N4O4S — CID 123168169

IUPAC2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide
SMILESCCC1C=CN=C2CCC(C)(C)CC2=C1CC1CCOc2ccc(-c3cnc(N)c(S(=O)(=O)NCC(O)C(F)(F)F)c3)cc2CC1C
InChIInChI=1S/C35H45F3N4O4S/c1-5-22-9-12-40-29-8-11-34(3,4)18-28(29)27(22)16-23-10-13-46-30-7-6-24(15-25(30)14-21(23)2)26-17-31(33(39)41-19-26)47(44,45)42-20-32(43)35(36,37)38/h6-7,9,12,15,17,19,21-23,32,42-43H,5,8,10-11,13-14,16,18,20H2,1-4H3,(H2,39,41)
InChIKeyVSOZJEMDAAMTPP-UHFFFAOYSA-N
MW674.83 g/mol
LogP7.00
Rot. Bonds8

About 2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide

2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide (PubChem CID 123168169) has the molecular formula C35H45F3N4O4S and a molecular weight of 674.83 g/mol. Its IUPAC name is 2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide
PubChem CID123168169
Molecular FormulaC35H45F3N4O4S
Molecular Weight674.83 g/mol
Exact Mass674.31
IUPAC Name2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide
SMILESCCC1C=CN=C2CCC(C)(C)CC2=C1CC1CCOc2ccc(-c3cnc(N)c(S(=O)(=O)NCC(O)C(F)(F)F)c3)cc2CC1C
InChIInChI=1S/C35H45F3N4O4S/c1-5-22-9-12-40-29-8-11-34(3,4)18-28(29)27(22)16-23-10-13-46-30-7-6-24(15-25(30)14-21(23)2)26-17-31(33(39)41-19-26)47(44,45)42-20-32(43)35(36,37)38/h6-7,9,12,15,17,19,21-23,32,42-43H,5,8,10-11,13-14,16,18,20H2,1-4H3,(H2,39,41)
InChIKeyVSOZJEMDAAMTPP-UHFFFAOYSA-N
XLogP7.00
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide?
The IUPAC name of 2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide (CID 123168169) is 2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide?
The canonical SMILES for 2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide is CCC1C=CN=C2CCC(C)(C)CC2=C1CC1CCOc2ccc(-c3cnc(N)c(S(=O)(=O)NCC(O)C(F)(F)F)c3)cc2CC1C.
What is the InChIKey of 2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide?
The InChIKey is VSOZJEMDAAMTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3N4O4S/c1-5-22-9-12-40-29-8-11-34(3,4)18-28(29)27(22)16-23-10-13-46-30-7-6-24(15-25(30)14-21(23)2)26-17-31(33(39)41-19-26)47(44,45)42-20-32(43)35(36,37)38/h6-7,9,12,15,17,19,21-23,32,42-43H,5,8,10-11,13-14,16,18,20H2,1-4H3,(H2,39,41).
What are the key properties of 2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide?
2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide has a molecular weight of 674.83 g/mol, XLogP of 7.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-sulfonamide is sourced from PubChem (CID 123168169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).