3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane

C32H32FN3O4 — CID 172617201

IUPAC3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c(F)cc1C1COC2(CCNCC2)O1
InChIInChI=1S/C32H32FN3O4/c1-22-26(28-21-39-32(40-28)14-16-34-17-15-32)18-27(33)30(35-22)25-12-13-29(37-19-23-8-4-2-5-9-23)36-31(25)38-20-24-10-6-3-7-11-24/h2-13,18,28,34H,14-17,19-21H2,1H3
InChIKeyZCGMSMCXDATUBI-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.92
Rot. Bonds8

About 3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane

3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 172617201) has the molecular formula C32H32FN3O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is 3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID172617201
Molecular FormulaC32H32FN3O4
Molecular Weight541.62 g/mol
Exact Mass541.24
IUPAC Name3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c(F)cc1C1COC2(CCNCC2)O1
InChIInChI=1S/C32H32FN3O4/c1-22-26(28-21-39-32(40-28)14-16-34-17-15-32)18-27(33)30(35-22)25-12-13-29(37-19-23-8-4-2-5-9-23)36-31(25)38-20-24-10-6-3-7-11-24/h2-13,18,28,34H,14-17,19-21H2,1H3
InChIKeyZCGMSMCXDATUBI-UHFFFAOYSA-N
XLogP5.92
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 172617201) is 3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane is Cc1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c(F)cc1C1COC2(CCNCC2)O1.
What is the InChIKey of 3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is ZCGMSMCXDATUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4/c1-22-26(28-21-39-32(40-28)14-16-34-17-15-32)18-27(33)30(35-22)25-12-13-29(37-19-23-8-4-2-5-9-23)36-31(25)38-20-24-10-6-3-7-11-24/h2-13,18,28,34H,14-17,19-21H2,1H3.
What are the key properties of 3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane?
3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 541.62 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-2-methyl-3-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 172617201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).