2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide

C17H24FN3O2 — CID 95556316

IUPAC2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
SMILESCC(C)[C@H]1CN(CC(N)=O)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C17H24FN3O2/c1-12(2)15-10-20(11-16(19)22)8-7-17(23)21(15)9-13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H2,19,22)/t15-/m1/s1
InChIKeyKSCRPWQBGBJPCC-OAHLLOKOSA-N
MW321.40 g/mol
LogP1.37
Rot. Bonds5

About 2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide

2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide (PubChem CID 95556316) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
PubChem CID95556316
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
SMILESCC(C)[C@H]1CN(CC(N)=O)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C17H24FN3O2/c1-12(2)15-10-20(11-16(19)22)8-7-17(23)21(15)9-13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H2,19,22)/t15-/m1/s1
InChIKeyKSCRPWQBGBJPCC-OAHLLOKOSA-N
XLogP1.37
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide (CID 95556316) is 2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide is CC(C)[C@H]1CN(CC(N)=O)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide?
The InChIKey is KSCRPWQBGBJPCC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-12(2)15-10-20(11-16(19)22)8-7-17(23)21(15)9-13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H2,19,22)/t15-/m1/s1.
What are the key properties of 2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide?
2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide has a molecular weight of 321.40 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 95556316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).