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

C21H29FN4O2 — CID 95548804

IUPAC(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one
SMILESCC(C)c1nc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)no1
InChIInChI=1S/C21H29FN4O2/c1-14(2)18-12-25(13-19-23-21(15(3)4)28-24-19)10-9-20(27)26(18)11-16-5-7-17(22)8-6-16/h5-8,14-15,18H,9-13H2,1-4H3/t18-/m1/s1
InChIKeyXHVAJGQSNAJXQB-GOSISDBHSA-N
MW388.49 g/mol
LogP3.59
Rot. Bonds6

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

(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one (PubChem CID 95548804) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is (3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one
PubChem CID95548804
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one
SMILESCC(C)c1nc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)no1
InChIInChI=1S/C21H29FN4O2/c1-14(2)18-12-25(13-19-23-21(15(3)4)28-24-19)10-9-20(27)26(18)11-16-5-7-17(22)8-6-16/h5-8,14-15,18H,9-13H2,1-4H3/t18-/m1/s1
InChIKeyXHVAJGQSNAJXQB-GOSISDBHSA-N
XLogP3.59
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56872835
(3S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552753
(3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95561159
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one
CID 95399005
4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
CID 56880965
(3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95539488
(3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95445198
(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
4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56875684
4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56868950
(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550370

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one (CID 95548804) is (3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one is CC(C)c1nc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)no1.
What is the InChIKey of (3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is XHVAJGQSNAJXQB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-14(2)18-12-25(13-19-23-21(15(3)4)28-24-19)10-9-20(27)26(18)11-16-5-7-17(22)8-6-16/h5-8,14-15,18H,9-13H2,1-4H3/t18-/m1/s1.
What are the key properties of (3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one?
(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 388.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 95548804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).