3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide

C28H49FN6O2 — CID 155150737

IUPAC3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide
SMILESCC1CCC2(CCC(F)/C=N\C(C(C(=O)NC3CNCCC3N3CCCC4(COC4)C3)C(N)N)C2)CC1
InChIInChI=1S/C28H49FN6O2/c1-19-3-8-27(9-4-19)10-5-20(29)14-33-21(13-27)24(25(30)31)26(36)34-22-15-32-11-6-23(22)35-12-2-7-28(16-35)17-37-18-28/h14,19-25,32H,2-13,15-18,30-31H2,1H3,(H,34,36)/b33-14-
InChIKeyNEQODXOCSLGSPJ-DMWKKASYSA-N
MW520.74 g/mol
LogP1.96
Rot. Bonds5

About 3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide (PubChem CID 155150737) has the molecular formula C28H49FN6O2 and a molecular weight of 520.74 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide
PubChem CID155150737
Molecular FormulaC28H49FN6O2
Molecular Weight520.74 g/mol
Exact Mass520.39
IUPAC Name3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide
SMILESCC1CCC2(CCC(F)/C=N\C(C(C(=O)NC3CNCCC3N3CCCC4(COC4)C3)C(N)N)C2)CC1
InChIInChI=1S/C28H49FN6O2/c1-19-3-8-27(9-4-19)10-5-20(29)14-33-21(13-27)24(25(30)31)26(36)34-22-15-32-11-6-23(22)35-12-2-7-28(16-35)17-37-18-28/h14,19-25,32H,2-13,15-18,30-31H2,1H3,(H,34,36)/b33-14-
InChIKeyNEQODXOCSLGSPJ-DMWKKASYSA-N
XLogP1.96
TPSA118.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.74
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide (CID 155150737) is 3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide is CC1CCC2(CCC(F)/C=N\C(C(C(=O)NC3CNCCC3N3CCCC4(COC4)C3)C(N)N)C2)CC1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?
The InChIKey is NEQODXOCSLGSPJ-DMWKKASYSA-N. The full InChI is InChI=1S/C28H49FN6O2/c1-19-3-8-27(9-4-19)10-5-20(29)14-33-21(13-27)24(25(30)31)26(36)34-22-15-32-11-6-23(22)35-12-2-7-28(16-35)17-37-18-28/h14,19-25,32H,2-13,15-18,30-31H2,1H3,(H,34,36)/b33-14-.
What are the key properties of 3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide has a molecular weight of 520.74 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-fluoro-3-methyl-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 155150737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).