(E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide

C31H43FN3O2Sb — CID 144647345

IUPAC(E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide
SMILESCCC1=C(\C=C(/C)C(=O)NC(C)CN2CCC3(CC2)C(=O)NCC3C2C=CC(F)=CC2)/C=[Sb]\CCC/C=C\1
InChIInChI=1S/C31H43FN3O2.Sb/c1-6-8-9-10-25(7-2)22(3)19-23(4)29(36)34-24(5)21-35-17-15-31(16-18-35)28(20-33-30(31)37)26-11-13-27(32)14-12-26;/h3,9-11,13-14,19,24,26,28H,1,6-8,12,15-18,20-21H2,2,4-5H3,(H,33,37)(H,34,36);/b10-9-,23-19+,25-22+;
InChIKeyBPPRDAZYQVAMLZ-OQMFKDICSA-N
MW630.46 g/mol
LogP4.68
Rot. Bonds7

About (E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide

(E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide (PubChem CID 144647345) has the molecular formula C31H43FN3O2Sb and a molecular weight of 630.46 g/mol. Its IUPAC name is (E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide
PubChem CID144647345
Molecular FormulaC31H43FN3O2Sb
Molecular Weight630.46 g/mol
Exact Mass629.24
IUPAC Name(E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide
SMILESCCC1=C(\C=C(/C)C(=O)NC(C)CN2CCC3(CC2)C(=O)NCC3C2C=CC(F)=CC2)/C=[Sb]\CCC/C=C\1
InChIInChI=1S/C31H43FN3O2.Sb/c1-6-8-9-10-25(7-2)22(3)19-23(4)29(36)34-24(5)21-35-17-15-31(16-18-35)28(20-33-30(31)37)26-11-13-27(32)14-12-26;/h3,9-11,13-14,19,24,26,28H,1,6-8,12,15-18,20-21H2,2,4-5H3,(H,33,37)(H,34,36);/b10-9-,23-19+,25-22+;
InChIKeyBPPRDAZYQVAMLZ-OQMFKDICSA-N
XLogP4.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide (CID 144647345) is (E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide is CCC1=C(\C=C(/C)C(=O)NC(C)CN2CCC3(CC2)C(=O)NCC3C2C=CC(F)=CC2)/C=[Sb]\CCC/C=C\1.
What is the InChIKey of (E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide?
The InChIKey is BPPRDAZYQVAMLZ-OQMFKDICSA-N. The full InChI is InChI=1S/C31H43FN3O2.Sb/c1-6-8-9-10-25(7-2)22(3)19-23(4)29(36)34-24(5)21-35-17-15-31(16-18-35)28(20-33-30(31)37)26-11-13-27(32)14-12-26;/h3,9-11,13-14,19,24,26,28H,1,6-8,12,15-18,20-21H2,2,4-5H3,(H,33,37)(H,34,36);/b10-9-,23-19+,25-22+;.
What are the key properties of (E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide?
(E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide has a molecular weight of 630.46 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 144647345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).