4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C27H33F2N3O3 — CID 15980161

IUPAC4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3ccc(OCCCN4CCCC4)cc3)CC2)CN1c1ccc(F)cc1F
InChIInChI=1S/C27H33F2N3O3/c28-21-4-9-25(24(29)18-21)32-20-27(35-19-26(32)33)10-15-31(16-11-27)22-5-7-23(8-6-22)34-17-3-14-30-12-1-2-13-30/h4-9,18H,1-3,10-17,19-20H2
InChIKeyLTOAMZXNJTUDBV-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.23
Rot. Bonds7

About 4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 15980161) has the molecular formula C27H33F2N3O3 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID15980161
Molecular FormulaC27H33F2N3O3
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3ccc(OCCCN4CCCC4)cc3)CC2)CN1c1ccc(F)cc1F
InChIInChI=1S/C27H33F2N3O3/c28-21-4-9-25(24(29)18-21)32-20-27(35-19-26(32)33)10-15-31(16-11-27)22-5-7-23(8-6-22)34-17-3-14-30-12-1-2-13-30/h4-9,18H,1-3,10-17,19-20H2
InChIKeyLTOAMZXNJTUDBV-UHFFFAOYSA-N
XLogP4.23
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 66783828
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
(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone
CID 59250125
4-[(2,4-difluorophenyl)methyl]-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one
CID 71228334
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
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
4-(4-fluorophenyl)-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562454
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-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 15980161) is 4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(c3ccc(OCCCN4CCCC4)cc3)CC2)CN1c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is LTOAMZXNJTUDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O3/c28-21-4-9-25(24(29)18-21)32-20-27(35-19-26(32)33)10-15-31(16-11-27)22-5-7-23(8-6-22)34-17-3-14-30-12-1-2-13-30/h4-9,18H,1-3,10-17,19-20H2.
What are the key properties of 4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 485.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 15980161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).