(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one

C20H29FN2O2S — CID 95708175

IUPAC(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one
SMILESCC(C)SCC(=O)N1CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C20H29FN2O2S/c1-14(2)18-12-22(20(25)13-26-15(3)4)10-9-19(24)23(18)11-16-5-7-17(21)8-6-16/h5-8,14-15,18H,9-13H2,1-4H3/t18-/m0/s1
InChIKeyHUOFSNFTSJTDDM-SFHVURJKSA-N
MW380.53 g/mol
LogP3.55
Rot. Bonds6

About (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one

(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one (PubChem CID 95708175) has the molecular formula C20H29FN2O2S and a molecular weight of 380.53 g/mol. Its IUPAC name is (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one
PubChem CID95708175
Molecular FormulaC20H29FN2O2S
Molecular Weight380.53 g/mol
Exact Mass380.19
IUPAC Name(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one
SMILESCC(C)SCC(=O)N1CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C20H29FN2O2S/c1-14(2)18-12-22(20(25)13-26-15(3)4)10-9-19(24)23(18)11-16-5-7-17(21)8-6-16/h5-8,14-15,18H,9-13H2,1-4H3/t18-/m0/s1
InChIKeyHUOFSNFTSJTDDM-SFHVURJKSA-N
XLogP3.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one with MolForge

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Related Compounds

N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 95555186
(3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95554671
4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56867661
(3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95707487
(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552088
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95560970
(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558848
(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95555058
(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95554395
2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 95556316
(3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95553878
(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95552853

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one (CID 95708175) is (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one is CC(C)SCC(=O)N1CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(C)C)C1.
What is the InChIKey of (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one?
The InChIKey is HUOFSNFTSJTDDM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29FN2O2S/c1-14(2)18-12-22(20(25)13-26-15(3)4)10-9-19(24)23(18)11-16-5-7-17(21)8-6-16/h5-8,14-15,18H,9-13H2,1-4H3/t18-/m0/s1.
What are the key properties of (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one?
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one has a molecular weight of 380.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95708175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).