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

C26H38FN3O4S — CID 130202967

IUPAC1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxy-1,1-dioxothian-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/C26H38FN3O4S/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/h3-5,16,20,32H,6-15,17-19H2,1-2H3
InChIKeyMHFZCZHINUODAI-UHFFFAOYSA-N
MW507.67 g/mol
LogP2.98
Rot. Bonds6

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

1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202967) has the molecular formula C26H38FN3O4S and a molecular weight of 507.67 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202967
Molecular FormulaC26H38FN3O4S
Molecular Weight507.67 g/mol
Exact Mass507.26
IUPAC Name1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxy-1,1-dioxothian-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/C26H38FN3O4S/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/h3-5,16,20,32H,6-15,17-19H2,1-2H3
InChIKeyMHFZCZHINUODAI-UHFFFAOYSA-N
XLogP2.98
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 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) is 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxy-1,1-dioxothian-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-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxy-1,1-dioxothian-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-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is MHFZCZHINUODAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN3O4S/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/h3-5,16,20,32H,6-15,17-19H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 507.67 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 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-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).