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

C20H28FN5O3 — CID 96519889

IUPAC(2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide
SMILESCCO[C@@H](C)c1noc(CN2CCCN([C@H](C(N)=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C20H28FN5O3/c1-3-28-14(2)20-23-17(29-24-20)13-25-9-4-10-26(12-11-25)18(19(22)27)15-5-7-16(21)8-6-15/h5-8,14,18H,3-4,9-13H2,1-2H3,(H2,22,27)/t14-,18-/m0/s1
InChIKeyCCMYASNLCXSHDR-KSSFIOAISA-N
MW405.47 g/mol
LogP2.04
Rot. Bonds8

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

(2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 96519889) has the molecular formula C20H28FN5O3 and a molecular weight of 405.47 g/mol. Its IUPAC name is (2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide
PubChem CID96519889
Molecular FormulaC20H28FN5O3
Molecular Weight405.47 g/mol
Exact Mass405.22
IUPAC Name(2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide
SMILESCCO[C@@H](C)c1noc(CN2CCCN([C@H](C(N)=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C20H28FN5O3/c1-3-28-14(2)20-23-17(29-24-20)13-25-9-4-10-26(12-11-25)18(19(22)27)15-5-7-16(21)8-6-15/h5-8,14,18H,3-4,9-13H2,1-2H3,(H2,22,27)/t14-,18-/m0/s1
InChIKeyCCMYASNLCXSHDR-KSSFIOAISA-N
XLogP2.04
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide (CID 96519889) is (2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide is CCO[C@@H](C)c1noc(CN2CCCN([C@H](C(N)=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of (2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is CCMYASNLCXSHDR-KSSFIOAISA-N. The full InChI is InChI=1S/C20H28FN5O3/c1-3-28-14(2)20-23-17(29-24-20)13-25-9-4-10-26(12-11-25)18(19(22)27)15-5-7-16(21)8-6-15/h5-8,14,18H,3-4,9-13H2,1-2H3,(H2,22,27)/t14-,18-/m0/s1.
What are the key properties of (2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide?
(2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 405.47 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 96519889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).