(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

C18H21F6N3O2 — CID 11475797

IUPAC(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
SMILESC[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](CC(F)(F)F)C(=O)N1
InChIInChI=1S/C18H21F6N3O2/c1-9-2-3-27(15(17(29)26-9)8-18(22,23)24)16(28)6-11(25)4-10-5-13(20)14(21)7-12(10)19/h5,7,9,11,15H,2-4,6,8,25H2,1H3,(H,26,29)/t9-,11-,15-/m1/s1
InChIKeyWYOFKNBIYMAHRL-XDMRBOTDSA-N
MW425.37 g/mol
LogP2.42
Rot. Bonds5

About (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (PubChem CID 11475797) has the molecular formula C18H21F6N3O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
PubChem CID11475797
Molecular FormulaC18H21F6N3O2
Molecular Weight425.37 g/mol
Exact Mass425.15
IUPAC Name(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
SMILESC[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](CC(F)(F)F)C(=O)N1
InChIInChI=1S/C18H21F6N3O2/c1-9-2-3-27(15(17(29)26-9)8-18(22,23)24)16(28)6-11(25)4-10-5-13(20)14(21)7-12(10)19/h5,7,9,11,15H,2-4,6,8,25H2,1H3,(H,26,29)/t9-,11-,15-/m1/s1
InChIKeyWYOFKNBIYMAHRL-XDMRBOTDSA-N
XLogP2.42
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The IUPAC name of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (CID 11475797) is (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The canonical SMILES for (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one is C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](CC(F)(F)F)C(=O)N1.
What is the InChIKey of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The InChIKey is WYOFKNBIYMAHRL-XDMRBOTDSA-N. The full InChI is InChI=1S/C18H21F6N3O2/c1-9-2-3-27(15(17(29)26-9)8-18(22,23)24)16(28)6-11(25)4-10-5-13(20)14(21)7-12(10)19/h5,7,9,11,15H,2-4,6,8,25H2,1H3,(H,26,29)/t9-,11-,15-/m1/s1.
What are the key properties of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one has a molecular weight of 425.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 11475797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).