1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C27H34FN3O3S — CID 130201319

IUPAC1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1F)C(=O)N2CC1CC1
InChIInChI=1S/C27H34FN3O3S/c1-29(2)27(21-7-5-4-6-8-21)15-13-26(14-16-27)19-30(25(32)31(26)18-20-9-10-20)24-12-11-22(17-23(24)28)35(3,33)34/h4-8,11-12,17,20H,9-10,13-16,18-19H2,1-3H3
InChIKeyQEKCFPSPDQUCPQ-UHFFFAOYSA-N
MW499.65 g/mol
LogP4.65
Rot. Bonds6

About 1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201319) has the molecular formula C27H34FN3O3S and a molecular weight of 499.65 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201319
Molecular FormulaC27H34FN3O3S
Molecular Weight499.65 g/mol
Exact Mass499.23
IUPAC Name1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1F)C(=O)N2CC1CC1
InChIInChI=1S/C27H34FN3O3S/c1-29(2)27(21-7-5-4-6-8-21)15-13-26(14-16-27)19-30(25(32)31(26)18-20-9-10-20)24-12-11-22(17-23(24)28)35(3,33)34/h4-8,11-12,17,20H,9-10,13-16,18-19H2,1-3H3
InChIKeyQEKCFPSPDQUCPQ-UHFFFAOYSA-N
XLogP4.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201319) is 1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1F)C(=O)N2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is QEKCFPSPDQUCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3S/c1-29(2)27(21-7-5-4-6-8-21)15-13-26(14-16-27)19-30(25(32)31(26)18-20-9-10-20)24-12-11-22(17-23(24)28)35(3,33)34/h4-8,11-12,17,20H,9-10,13-16,18-19H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 499.65 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-(2-fluoro-4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).