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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Related Compounds

2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 95532226
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558414
4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56879089
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95455969
3-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N,N-dimethylpropanamide
CID 95524892
(3R)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550050
1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56869849
4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56862645
N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide
CID 95552265
(3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550433
4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
CID 56880965
4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56871277

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).