4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C27H35FN4O3 — CID 66783828

IUPAC4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3ccc(OCCCN4CCCCC4)cc3)CC2)CN1c1ccnc(F)c1
InChIInChI=1S/C27H35FN4O3/c28-25-19-23(9-12-29-25)32-21-27(35-20-26(32)33)10-16-31(17-11-27)22-5-7-24(8-6-22)34-18-4-15-30-13-2-1-3-14-30/h5-9,12,19H,1-4,10-11,13-18,20-21H2
InChIKeyMGGKRNOKDMEPLX-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.88
Rot. Bonds7

About 4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 66783828) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is 4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID66783828
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3ccc(OCCCN4CCCCC4)cc3)CC2)CN1c1ccnc(F)c1
InChIInChI=1S/C27H35FN4O3/c28-25-19-23(9-12-29-25)32-21-27(35-20-26(32)33)10-16-31(17-11-27)22-5-7-24(8-6-22)34-18-4-15-30-13-2-1-3-14-30/h5-9,12,19H,1-4,10-11,13-18,20-21H2
InChIKeyMGGKRNOKDMEPLX-UHFFFAOYSA-N
XLogP3.88
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 15980160
4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 15980161
4-ethyl-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 66784198
3-(5-fluoro-2-pyridinyl)-8-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 15979790
8-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66783967
4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 15980404
5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile
CID 66783254
6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 66783820
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
4-(4-fluorophenyl)-10-(1,3-thiazol-2-ylmethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986244
(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone
CID 59250125
4-(3-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-ol
CID 66783418

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 66783828) is 4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(c3ccc(OCCCN4CCCCC4)cc3)CC2)CN1c1ccnc(F)c1.
What is the InChIKey of 4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is MGGKRNOKDMEPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O3/c28-25-19-23(9-12-29-25)32-21-27(35-20-26(32)33)10-16-31(17-11-27)22-5-7-24(8-6-22)34-18-4-15-30-13-2-1-3-14-30/h5-9,12,19H,1-4,10-11,13-18,20-21H2.
What are the key properties of 4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 482.60 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 66783828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).