(2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane

C24H31F2N3O2 — CID 159118723

IUPAC(2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane
SMILESC.CC1CN(C(=O)c2ccccc2F)CC2(CCN(CCc3ncccc3F)CC2)O1
InChIInChI=1S/C23H27F2N3O2.CH4/c1-17-15-28(22(29)18-5-2-3-6-19(18)24)16-23(30-17)9-13-27(14-10-23)12-8-21-20(25)7-4-11-26-21;/h2-7,11,17H,8-10,12-16H2,1H3;1H4
InChIKeyKFKLJVCDZQUFJI-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.93
Rot. Bonds4

About (2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane

(2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane (PubChem CID 159118723) has the molecular formula C24H31F2N3O2 and a molecular weight of 431.53 g/mol. Its IUPAC name is (2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane.

Molecular Properties

Compound Name(2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane
PubChem CID159118723
Molecular FormulaC24H31F2N3O2
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name(2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane
SMILESC.CC1CN(C(=O)c2ccccc2F)CC2(CCN(CCc3ncccc3F)CC2)O1
InChIInChI=1S/C23H27F2N3O2.CH4/c1-17-15-28(22(29)18-5-2-3-6-19(18)24)16-23(30-17)9-13-27(14-10-23)12-8-21-20(25)7-4-11-26-21;/h2-7,11,17H,8-10,12-16H2,1H3;1H4
InChIKeyKFKLJVCDZQUFJI-UHFFFAOYSA-N
XLogP3.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane?
The IUPAC name of (2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane (CID 159118723) is (2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane.
What is the SMILES notation for (2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane?
The canonical SMILES for (2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane is C.CC1CN(C(=O)c2ccccc2F)CC2(CCN(CCc3ncccc3F)CC2)O1.
What is the InChIKey of (2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane?
The InChIKey is KFKLJVCDZQUFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2.CH4/c1-17-15-28(22(29)18-5-2-3-6-19(18)24)16-23(30-17)9-13-27(14-10-23)12-8-21-20(25)7-4-11-26-21;/h2-7,11,17H,8-10,12-16H2,1H3;1H4.
What are the key properties of (2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane?
(2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane has a molecular weight of 431.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane is sourced from PubChem (CID 159118723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).