(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

C21H23F3N4O2 — CID 23646451

IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESN[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H23F3N4O2/c22-16-12-18(24)17(23)9-13(16)8-14(25)10-20(29)28-7-3-6-27-21(30)19(28)11-15-4-1-2-5-26-15/h1-2,4-5,9,12,14,19H,3,6-8,10-11,25H2,(H,27,30)/t14-,19-/m1/s1
InChIKeyAJPVAEHWFMNAAQ-AUUYWEPGSA-N
MW420.44 g/mol
LogP1.72
Rot. Bonds6

About (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 23646451) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID23646451
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESN[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H23F3N4O2/c22-16-12-18(24)17(23)9-13(16)8-14(25)10-20(29)28-7-3-6-27-21(30)19(28)11-15-4-1-2-5-26-15/h1-2,4-5,9,12,14,19H,3,6-8,10-11,25H2,(H,27,30)/t14-,19-/m1/s1
InChIKeyAJPVAEHWFMNAAQ-AUUYWEPGSA-N
XLogP1.72
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (CID 23646451) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is AJPVAEHWFMNAAQ-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c22-16-12-18(24)17(23)9-13(16)8-14(25)10-20(29)28-7-3-6-27-21(30)19(28)11-15-4-1-2-5-26-15/h1-2,4-5,9,12,14,19H,3,6-8,10-11,25H2,(H,27,30)/t14-,19-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 420.44 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 23646451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).