(2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone

C25H30FN3O3 — CID 118562219

IUPAC(2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone
SMILESCOc1cccc(CCN2CCC3(CC2)CN(C(=O)c2ccccc2F)CC2(CC2)O3)n1
InChIInChI=1S/C25H30FN3O3/c1-31-22-8-4-5-19(27-22)9-14-28-15-12-25(13-16-28)18-29(17-24(32-25)10-11-24)23(30)20-6-2-3-7-21(20)26/h2-8H,9-18H2,1H3
InChIKeyLWYLHQUYSHPKCA-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.31
Rot. Bonds5

About (2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone

(2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone (PubChem CID 118562219) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is (2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone
PubChem CID118562219
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name(2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone
SMILESCOc1cccc(CCN2CCC3(CC2)CN(C(=O)c2ccccc2F)CC2(CC2)O3)n1
InChIInChI=1S/C25H30FN3O3/c1-31-22-8-4-5-19(27-22)9-14-28-15-12-25(13-16-28)18-29(17-24(32-25)10-11-24)23(30)20-6-2-3-7-21(20)26/h2-8H,9-18H2,1H3
InChIKeyLWYLHQUYSHPKCA-UHFFFAOYSA-N
XLogP3.31
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone (CID 118562219) is (2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone is COc1cccc(CCN2CCC3(CC2)CN(C(=O)c2ccccc2F)CC2(CC2)O3)n1.
What is the InChIKey of (2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone?
The InChIKey is LWYLHQUYSHPKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-31-22-8-4-5-19(27-22)9-14-28-15-12-25(13-16-28)18-29(17-24(32-25)10-11-24)23(30)20-6-2-3-7-21(20)26/h2-8H,9-18H2,1H3.
What are the key properties of (2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone?
(2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone has a molecular weight of 439.53 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone is sourced from PubChem (CID 118562219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).