(E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one

C24H29FN2OS — CID 140799402

IUPAC(E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one
SMILESCN(C)C1(c2ccc(F)s2)CCC2(CCN(C(=O)/C=C/c3ccccc3)C2)CC1
InChIInChI=1S/C24H29FN2OS/c1-26(2)24(20-9-10-21(25)29-20)14-12-23(13-15-24)16-17-27(18-23)22(28)11-8-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3/b11-8+
InChIKeyKQLWRDOFZMUAAI-DHZHZOJOSA-N
MW412.57 g/mol
LogP5.15
Rot. Bonds4

About (E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one

(E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 140799402) has the molecular formula C24H29FN2OS and a molecular weight of 412.57 g/mol. Its IUPAC name is (E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one
PubChem CID140799402
Molecular FormulaC24H29FN2OS
Molecular Weight412.57 g/mol
Exact Mass412.20
IUPAC Name(E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one
SMILESCN(C)C1(c2ccc(F)s2)CCC2(CCN(C(=O)/C=C/c3ccccc3)C2)CC1
InChIInChI=1S/C24H29FN2OS/c1-26(2)24(20-9-10-21(25)29-20)14-12-23(13-15-24)16-17-27(18-23)22(28)11-8-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3/b11-8+
InChIKeyKQLWRDOFZMUAAI-DHZHZOJOSA-N
XLogP5.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one (CID 140799402) is (E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one is CN(C)C1(c2ccc(F)s2)CCC2(CCN(C(=O)/C=C/c3ccccc3)C2)CC1.
What is the InChIKey of (E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is KQLWRDOFZMUAAI-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H29FN2OS/c1-26(2)24(20-9-10-21(25)29-20)14-12-23(13-15-24)16-17-27(18-23)22(28)11-8-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3/b11-8+.
What are the key properties of (E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 412.57 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 140799402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).