9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione

C27H28F2N2O7 — CID 139975875

IUPAC9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
SMILESCCN1C(=O)OC2(CCN(CCCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C12OC(=O)C(=O)O2
InChIInChI=1S/C27H28F2N2O7/c1-2-31-25(34)38-26(27(31)36-23(32)24(33)37-27)12-15-30(16-13-26)14-3-17-35-22(18-4-8-20(28)9-5-18)19-6-10-21(29)11-7-19/h4-11,22H,2-3,12-17H2,1H3
InChIKeyCCTLKEUMYJCTSZ-UHFFFAOYSA-N
MW530.52 g/mol
LogP3.52
Rot. Bonds8

About 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione

9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione (PubChem CID 139975875) has the molecular formula C27H28F2N2O7 and a molecular weight of 530.52 g/mol. Its IUPAC name is 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione.

Molecular Properties

Compound Name9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
PubChem CID139975875
Molecular FormulaC27H28F2N2O7
Molecular Weight530.52 g/mol
Exact Mass530.19
IUPAC Name9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
SMILESCCN1C(=O)OC2(CCN(CCCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C12OC(=O)C(=O)O2
InChIInChI=1S/C27H28F2N2O7/c1-2-31-25(34)38-26(27(31)36-23(32)24(33)37-27)12-15-30(16-13-26)14-3-17-35-22(18-4-8-20(28)9-5-18)19-6-10-21(29)11-7-19/h4-11,22H,2-3,12-17H2,1H3
InChIKeyCCTLKEUMYJCTSZ-UHFFFAOYSA-N
XLogP3.52
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[Bis(4-fluorophenyl)methoxy]ethyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane;oxalic acid
CID 401878
benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134934373
2-Benzhydryloxy-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 38376507
[1-[4-[2-[Bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 132464666
[1-[4-[2-[(3,4-Difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 132465579
8-[2-[Bis(4-fluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 9844052
8-[2-[(3,5-Difluorophenyl)-phenylmethoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10222740
8-[2-[(3,4-Difluorophenyl)-phenylmethoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10272443
8-[2-[(2,5-Difluorophenyl)-phenylmethoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10272444
8-[2-[Phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10273632
8-[2-[(2-Fluorophenyl)-(4-fluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10294513
8-[2-[Bis(4-fluorophenyl)methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11225023

Frequently Asked Questions

What is the IUPAC name of 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The IUPAC name of 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione (CID 139975875) is 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione.
What is the SMILES notation for 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The canonical SMILES for 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione is CCN1C(=O)OC2(CCN(CCCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C12OC(=O)C(=O)O2.
What is the InChIKey of 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The InChIKey is CCTLKEUMYJCTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O7/c1-2-31-25(34)38-26(27(31)36-23(32)24(33)37-27)12-15-30(16-13-26)14-3-17-35-22(18-4-8-20(28)9-5-18)19-6-10-21(29)11-7-19/h4-11,22H,2-3,12-17H2,1H3.
What are the key properties of 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione has a molecular weight of 530.52 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione is sourced from PubChem (CID 139975875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).