2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane

C23H34FN3O — CID 151102231

IUPAC2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCOCC4)C3)c(F)c2)C1
InChIInChI=1S/C23H34FN3O/c1-18-3-2-10-27(18)20-6-11-25(16-20)19-4-5-22(21(24)15-19)26-12-7-23(17-26)8-13-28-14-9-23/h4-5,15,18,20H,2-3,6-14,16-17H2,1H3/t18-,20-/m0/s1
InChIKeyMOJBITUGZGKVHJ-ICSRJNTNSA-N
MW387.54 g/mol
LogP3.90
Rot. Bonds3

About 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane

2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane (PubChem CID 151102231) has the molecular formula C23H34FN3O and a molecular weight of 387.54 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane
PubChem CID151102231
Molecular FormulaC23H34FN3O
Molecular Weight387.54 g/mol
Exact Mass387.27
IUPAC Name2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCOCC4)C3)c(F)c2)C1
InChIInChI=1S/C23H34FN3O/c1-18-3-2-10-27(18)20-6-11-25(16-20)19-4-5-22(21(24)15-19)26-12-7-23(17-26)8-13-28-14-9-23/h4-5,15,18,20H,2-3,6-14,16-17H2,1H3/t18-,20-/m0/s1
InChIKeyMOJBITUGZGKVHJ-ICSRJNTNSA-N
XLogP3.90
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane?
The IUPAC name of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane (CID 151102231) is 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane.
What is the SMILES notation for 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane?
The canonical SMILES for 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCOCC4)C3)c(F)c2)C1.
What is the InChIKey of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane?
The InChIKey is MOJBITUGZGKVHJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H34FN3O/c1-18-3-2-10-27(18)20-6-11-25(16-20)19-4-5-22(21(24)15-19)26-12-7-23(17-26)8-13-28-14-9-23/h4-5,15,18,20H,2-3,6-14,16-17H2,1H3/t18-,20-/m0/s1.
What are the key properties of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane?
2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane has a molecular weight of 387.54 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 151102231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).