(3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone

C20H19F2N3O2 — CID 91916764

IUPAC(3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone
SMILESCc1ccc(C2=NC3(CCN(C(=O)c4ccc(F)c(F)c4)CC3)ON2)cc1
InChIInChI=1S/C20H19F2N3O2/c1-13-2-4-14(5-3-13)18-23-20(27-24-18)8-10-25(11-9-20)19(26)15-6-7-16(21)17(22)12-15/h2-7,12H,8-11H2,1H3,(H,23,24)
InChIKeyXRVRQDQMHSXLJP-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.19
Rot. Bonds2

About (3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone

(3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone (PubChem CID 91916764) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone
PubChem CID91916764
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone
SMILESCc1ccc(C2=NC3(CCN(C(=O)c4ccc(F)c(F)c4)CC3)ON2)cc1
InChIInChI=1S/C20H19F2N3O2/c1-13-2-4-14(5-3-13)18-23-20(27-24-18)8-10-25(11-9-20)19(26)15-6-7-16(21)17(22)12-15/h2-7,12H,8-11H2,1H3,(H,23,24)
InChIKeyXRVRQDQMHSXLJP-UHFFFAOYSA-N
XLogP3.19
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone (CID 91916764) is (3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone is Cc1ccc(C2=NC3(CCN(C(=O)c4ccc(F)c(F)c4)CC3)ON2)cc1.
What is the InChIKey of (3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone?
The InChIKey is XRVRQDQMHSXLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c1-13-2-4-14(5-3-13)18-23-20(27-24-18)8-10-25(11-9-20)19(26)15-6-7-16(21)17(22)12-15/h2-7,12H,8-11H2,1H3,(H,23,24).
What are the key properties of (3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone?
(3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone has a molecular weight of 371.39 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone is sourced from PubChem (CID 91916764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).