(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one

C19H25F2N3O2 — CID 23647117

IUPAC(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)N(C2CC2)CCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIInChI=1S/C19H25F2N3O2/c1-12-19(26)24(16-4-5-16)8-2-7-23(12)18(25)11-15(22)10-13-9-14(20)3-6-17(13)21/h3,6,9,12,15-16H,2,4-5,7-8,10-11,22H2,1H3/t12-,15-/m1/s1
InChIKeyHIEFVBNMNZKQSY-IUODEOHRSA-N
MW365.42 g/mol
LogP1.84
Rot. Bonds5

About (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one

(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one (PubChem CID 23647117) has the molecular formula C19H25F2N3O2 and a molecular weight of 365.42 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one
PubChem CID23647117
Molecular FormulaC19H25F2N3O2
Molecular Weight365.42 g/mol
Exact Mass365.19
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)N(C2CC2)CCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIInChI=1S/C19H25F2N3O2/c1-12-19(26)24(16-4-5-16)8-2-7-23(12)18(25)11-15(22)10-13-9-14(20)3-6-17(13)21/h3,6,9,12,15-16H,2,4-5,7-8,10-11,22H2,1H3/t12-,15-/m1/s1
InChIKeyHIEFVBNMNZKQSY-IUODEOHRSA-N
XLogP1.84
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one (CID 23647117) is (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one is C[C@@H]1C(=O)N(C2CC2)CCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one?
The InChIKey is HIEFVBNMNZKQSY-IUODEOHRSA-N. The full InChI is InChI=1S/C19H25F2N3O2/c1-12-19(26)24(16-4-5-16)8-2-7-23(12)18(25)11-15(22)10-13-9-14(20)3-6-17(13)21/h3,6,9,12,15-16H,2,4-5,7-8,10-11,22H2,1H3/t12-,15-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one?
(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one has a molecular weight of 365.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 23647117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).