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

C20H27FN4O2 — CID 95561159

IUPAC(3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCCc1noc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)n1
InChIInChI=1S/C20H27FN4O2/c1-4-18-22-19(27-23-18)13-24-10-9-20(26)25(17(12-24)14(2)3)11-15-5-7-16(21)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3/t17-/m0/s1
InChIKeyGIUGUIWWSWDSDT-KRWDZBQOSA-N
MW374.46 g/mol
LogP3.03
Rot. Bonds6

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

(3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95561159) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is (3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95561159
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name(3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCCc1noc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)n1
InChIInChI=1S/C20H27FN4O2/c1-4-18-22-19(27-23-18)13-24-10-9-20(26)25(17(12-24)14(2)3)11-15-5-7-16(21)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3/t17-/m0/s1
InChIKeyGIUGUIWWSWDSDT-KRWDZBQOSA-N
XLogP3.03
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (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) is (3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CCc1noc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)n1.
What is the InChIKey of (3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is GIUGUIWWSWDSDT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-4-18-22-19(27-23-18)13-24-10-9-20(26)25(17(12-24)14(2)3)11-15-5-7-16(21)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3/t17-/m0/s1.
What are the key properties of (3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 374.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95561159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).