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

C24H28F3N3O2 — CID 11236208

IUPAC(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one
SMILESCc1ccccc1C[C@@H]1C(=O)N[C@H](C)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H28F3N3O2/c1-14-5-3-4-6-16(14)11-22-24(32)29-15(2)7-8-30(22)23(31)12-18(28)9-17-10-20(26)21(27)13-19(17)25/h3-6,10,13,15,18,22H,7-9,11-12,28H2,1-2H3,(H,29,32)/t15-,18-,22-/m1/s1
InChIKeyQNTSUJJQTWGLNO-YBOAYWMSSA-N
MW447.50 g/mol
LogP3.02
Rot. Bonds6

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

(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 11236208) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-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-methylphenyl)methyl]-1,4-diazepan-2-one
PubChem CID11236208
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one
SMILESCc1ccccc1C[C@@H]1C(=O)N[C@H](C)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H28F3N3O2/c1-14-5-3-4-6-16(14)11-22-24(32)29-15(2)7-8-30(22)23(31)12-18(28)9-17-10-20(26)21(27)13-19(17)25/h3-6,10,13,15,18,22H,7-9,11-12,28H2,1-2H3,(H,29,32)/t15-,18-,22-/m1/s1
InChIKeyQNTSUJJQTWGLNO-YBOAYWMSSA-N
XLogP3.02
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.02
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-methylphenyl)methyl]-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-methylphenyl)methyl]-1,4-diazepan-2-one (CID 11236208) is (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-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-methylphenyl)methyl]-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-methylphenyl)methyl]-1,4-diazepan-2-one is Cc1ccccc1C[C@@H]1C(=O)N[C@H](C)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is QNTSUJJQTWGLNO-YBOAYWMSSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-14-5-3-4-6-16(14)11-22-24(32)29-15(2)7-8-30(22)23(31)12-18(28)9-17-10-20(26)21(27)13-19(17)25/h3-6,10,13,15,18,22H,7-9,11-12,28H2,1-2H3,(H,29,32)/t15-,18-,22-/m1/s1.
What are the key properties of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one?
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 447.50 g/mol, XLogP of 3.02, 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]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 11236208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).