(2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one

C25H36FN5O3 — CID 70033004

IUPAC(2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one
SMILESC[C@@H](N)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIInChI=1S/C25H36FN5O3/c1-18(27)25(32)31-12-4-10-30(13-14-31)11-5-15-33-20-8-9-21(22(26)17-20)24-28-23(34-29-24)16-19-6-2-3-7-19/h8-9,17-19H,2-7,10-16,27H2,1H3/t18-/m1/s1
InChIKeyLSNKQKRHYROTRH-GOSISDBHSA-N
MW473.59 g/mol
LogP3.26
Rot. Bonds9

About (2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one

(2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 70033004) has the molecular formula C25H36FN5O3 and a molecular weight of 473.59 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID70033004
Molecular FormulaC25H36FN5O3
Molecular Weight473.59 g/mol
Exact Mass473.28
IUPAC Name(2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one
SMILESC[C@@H](N)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIInChI=1S/C25H36FN5O3/c1-18(27)25(32)31-12-4-10-30(13-14-31)11-5-15-33-20-8-9-21(22(26)17-20)24-28-23(34-29-24)16-19-6-2-3-7-19/h8-9,17-19H,2-7,10-16,27H2,1H3/t18-/m1/s1
InChIKeyLSNKQKRHYROTRH-GOSISDBHSA-N
XLogP3.26
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one (CID 70033004) is (2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one is C[C@@H](N)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1.
What is the InChIKey of (2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is LSNKQKRHYROTRH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H36FN5O3/c1-18(27)25(32)31-12-4-10-30(13-14-31)11-5-15-33-20-8-9-21(22(26)17-20)24-28-23(34-29-24)16-19-6-2-3-7-19/h8-9,17-19H,2-7,10-16,27H2,1H3/t18-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one?
(2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 473.59 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 70033004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).