2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide

C22H21F2N3O3 — CID 53244082

IUPAC2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C2=NOC3(CCCCC3)C2)cc1
InChIInChI=1S/C22H21F2N3O3/c23-16-5-4-6-17(24)19(16)20(28)26-21(29)25-15-9-7-14(8-10-15)18-13-22(30-27-18)11-2-1-3-12-22/h4-10H,1-3,11-13H2,(H2,25,26,28,29)
InChIKeyYGGKDKGWROEHKJ-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.75
Rot. Bonds3

About 2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide

2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide (PubChem CID 53244082) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide
PubChem CID53244082
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C2=NOC3(CCCCC3)C2)cc1
InChIInChI=1S/C22H21F2N3O3/c23-16-5-4-6-17(24)19(16)20(28)26-21(29)25-15-9-7-14(8-10-15)18-13-22(30-27-18)11-2-1-3-12-22/h4-10H,1-3,11-13H2,(H2,25,26,28,29)
InChIKeyYGGKDKGWROEHKJ-UHFFFAOYSA-N
XLogP4.75
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide (CID 53244082) is 2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide is O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C2=NOC3(CCCCC3)C2)cc1.
What is the InChIKey of 2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide?
The InChIKey is YGGKDKGWROEHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c23-16-5-4-6-17(24)19(16)20(28)26-21(29)25-15-9-7-14(8-10-15)18-13-22(30-27-18)11-2-1-3-12-22/h4-10H,1-3,11-13H2,(H2,25,26,28,29).
What are the key properties of 2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide?
2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide has a molecular weight of 413.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[4-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]carbamoyl]benzamide is sourced from PubChem (CID 53244082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).