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

C23H25F4N3O2 — CID 11270889

IUPAC(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccc2F)C(=O)N1
InChIInChI=1S/C23H25F4N3O2/c1-13-6-7-30(21(23(32)29-13)10-14-4-2-3-5-17(14)24)22(31)11-16(28)8-15-9-19(26)20(27)12-18(15)25/h2-5,9,12-13,16,21H,6-8,10-11,28H2,1H3,(H,29,32)/t13-,16-,21-/m1/s1
InChIKeyMJLIHCWJDFBSGU-NZCGUCNHSA-N
MW451.46 g/mol
LogP2.85
Rot. Bonds6

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

(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one (PubChem CID 11270889) has the molecular formula C23H25F4N3O2 and a molecular weight of 451.46 g/mol. Its IUPAC name is (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one
PubChem CID11270889
Molecular FormulaC23H25F4N3O2
Molecular Weight451.46 g/mol
Exact Mass451.19
IUPAC Name(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccc2F)C(=O)N1
InChIInChI=1S/C23H25F4N3O2/c1-13-6-7-30(21(23(32)29-13)10-14-4-2-3-5-17(14)24)22(31)11-16(28)8-15-9-19(26)20(27)12-18(15)25/h2-5,9,12-13,16,21H,6-8,10-11,28H2,1H3,(H,29,32)/t13-,16-,21-/m1/s1
InChIKeyMJLIHCWJDFBSGU-NZCGUCNHSA-N
XLogP2.85
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.85
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]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one (CID 11270889) is (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one is C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccc2F)C(=O)N1.
What is the InChIKey of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one?
The InChIKey is MJLIHCWJDFBSGU-NZCGUCNHSA-N. The full InChI is InChI=1S/C23H25F4N3O2/c1-13-6-7-30(21(23(32)29-13)10-14-4-2-3-5-17(14)24)22(31)11-16(28)8-15-9-19(26)20(27)12-18(15)25/h2-5,9,12-13,16,21H,6-8,10-11,28H2,1H3,(H,29,32)/t13-,16-,21-/m1/s1.
What are the key properties of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one?
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one has a molecular weight of 451.46 g/mol, XLogP of 2.85, 6 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]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 11270889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).