1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one

C26H40FN3O4S — CID 130202965

IUPAC1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC1(O)CCS(O)(O)CC1)C(=O)N2CC1CC1
InChIInChI=1S/C26H40FN3O4S/c1-28(2)26(21-4-3-5-22(27)16-21)10-8-24(9-11-26)18-29(23(31)30(24)17-20-6-7-20)19-25(32)12-14-35(33,34)15-13-25/h3-5,16,20,32-34H,6-15,17-19H2,1-2H3
InChIKeyMRPRCDLCRVWWLN-UHFFFAOYSA-N
MW509.69 g/mol
LogP4.32
Rot. Bonds6

About 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one

1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202965) has the molecular formula C26H40FN3O4S and a molecular weight of 509.69 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202965
Molecular FormulaC26H40FN3O4S
Molecular Weight509.69 g/mol
Exact Mass509.27
IUPAC Name1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC1(O)CCS(O)(O)CC1)C(=O)N2CC1CC1
InChIInChI=1S/C26H40FN3O4S/c1-28(2)26(21-4-3-5-22(27)16-21)10-8-24(9-11-26)18-29(23(31)30(24)17-20-6-7-20)19-25(32)12-14-35(33,34)15-13-25/h3-5,16,20,32-34H,6-15,17-19H2,1-2H3
InChIKeyMRPRCDLCRVWWLN-UHFFFAOYSA-N
XLogP4.32
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one with MolForge

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Related Compounds

US10793556, Example SC_4096
CID 130202980
US10807989, Example SC_1351
CID 130200493
US10793556, Example SC_4072
CID 130210895
US10807989, Example SC_1368
CID 130200485
US10793556, Example SC_4011
CID 130202870
US10793556, Example SC_4044
CID 130202881
US10793556, Example SC_4077
CID 130202913
US10793556, Example SC_4040
CID 130202926
US10793556, Example SC_4034
CID 130202941
US10793556, Example SC_4059
CID 130202944
1-(Cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 130202967
1-(Cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 130202973

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one (CID 130202965) is 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC1(O)CCS(O)(O)CC1)C(=O)N2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is MRPRCDLCRVWWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN3O4S/c1-28(2)26(21-4-3-5-22(27)16-21)10-8-24(9-11-26)18-29(23(31)30(24)17-20-6-7-20)19-25(32)12-14-35(33,34)15-13-25/h3-5,16,20,32-34H,6-15,17-19H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 509.69 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).