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

C22H25F3N4O2 — CID 23647130

IUPAC(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESC[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccn2)C(=O)N1
InChIInChI=1S/C22H25F3N4O2/c1-13-5-7-29(20(22(31)28-13)11-16-4-2-3-6-27-16)21(30)10-15(26)8-14-9-18(24)19(25)12-17(14)23/h2-4,6,9,12-13,15,20H,5,7-8,10-11,26H2,1H3,(H,28,31)/t13-,15-,20-/m1/s1
InChIKeyZFZQVFBOAKOERI-WAWZGNHOSA-N
MW434.46 g/mol
LogP2.11
Rot. Bonds6

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

(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 23647130) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID23647130
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESC[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccn2)C(=O)N1
InChIInChI=1S/C22H25F3N4O2/c1-13-5-7-29(20(22(31)28-13)11-16-4-2-3-6-27-16)21(30)10-15(26)8-14-9-18(24)19(25)12-17(14)23/h2-4,6,9,12-13,15,20H,5,7-8,10-11,26H2,1H3,(H,28,31)/t13-,15-,20-/m1/s1
InChIKeyZFZQVFBOAKOERI-WAWZGNHOSA-N
XLogP2.11
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.11
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,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (CID 23647130) is (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccn2)C(=O)N1.
What is the InChIKey of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is ZFZQVFBOAKOERI-WAWZGNHOSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-13-5-7-29(20(22(31)28-13)11-16-4-2-3-6-27-16)21(30)10-15(26)8-14-9-18(24)19(25)12-17(14)23/h2-4,6,9,12-13,15,20H,5,7-8,10-11,26H2,1H3,(H,28,31)/t13-,15-,20-/m1/s1.
What are the key properties of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 434.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 23647130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).