(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one

C23H30FN5O2 — CID 166569355

IUPAC(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1N[C@@H](CCN2CCN(c3ccc(F)cc3)CC2)CC12CCN(c1ncco1)CC2
InChIInChI=1S/C23H30FN5O2/c24-18-1-3-20(4-2-18)28-14-12-27(13-15-28)9-5-19-17-23(21(30)26-19)6-10-29(11-7-23)22-25-8-16-31-22/h1-4,8,16,19H,5-7,9-15,17H2,(H,26,30)/t19-/m0/s1
InChIKeyNMBOSGZDNIHXSK-IBGZPJMESA-N
MW427.52 g/mol
LogP2.50
Rot. Bonds5

About (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one

(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 166569355) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID166569355
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1N[C@@H](CCN2CCN(c3ccc(F)cc3)CC2)CC12CCN(c1ncco1)CC2
InChIInChI=1S/C23H30FN5O2/c24-18-1-3-20(4-2-18)28-14-12-27(13-15-28)9-5-19-17-23(21(30)26-19)6-10-29(11-7-23)22-25-8-16-31-22/h1-4,8,16,19H,5-7,9-15,17H2,(H,26,30)/t19-/m0/s1
InChIKeyNMBOSGZDNIHXSK-IBGZPJMESA-N
XLogP2.50
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one (CID 166569355) is (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one is O=C1N[C@@H](CCN2CCN(c3ccc(F)cc3)CC2)CC12CCN(c1ncco1)CC2.
What is the InChIKey of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is NMBOSGZDNIHXSK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30FN5O2/c24-18-1-3-20(4-2-18)28-14-12-27(13-15-28)9-5-19-17-23(21(30)26-19)6-10-29(11-7-23)22-25-8-16-31-22/h1-4,8,16,19H,5-7,9-15,17H2,(H,26,30)/t19-/m0/s1.
What are the key properties of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one?
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 427.52 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 166569355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).