4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one

C29H31FN4O3S — CID 67166615

IUPAC4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCSCCC1NC2(CCN(C(=O)c3cccnc3Oc3ccccc3)CC2)N(Cc2ccccc2F)C1=O
InChIInChI=1S/C29H31FN4O3S/c1-38-19-13-25-28(36)34(20-21-8-5-6-12-24(21)30)29(32-25)14-17-33(18-15-29)27(35)23-11-7-16-31-26(23)37-22-9-3-2-4-10-22/h2-12,16,25,32H,13-15,17-20H2,1H3
InChIKeyPBABSJFQORFMKC-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.70
Rot. Bonds8

About 4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one

4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 67166615) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID67166615
Molecular FormulaC29H31FN4O3S
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC Name4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCSCCC1NC2(CCN(C(=O)c3cccnc3Oc3ccccc3)CC2)N(Cc2ccccc2F)C1=O
InChIInChI=1S/C29H31FN4O3S/c1-38-19-13-25-28(36)34(20-21-8-5-6-12-24(21)30)29(32-25)14-17-33(18-15-29)27(35)23-11-7-16-31-26(23)37-22-9-3-2-4-10-22/h2-12,16,25,32H,13-15,17-20H2,1H3
InChIKeyPBABSJFQORFMKC-UHFFFAOYSA-N
XLogP4.70
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 67166615) is 4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one is CSCCC1NC2(CCN(C(=O)c3cccnc3Oc3ccccc3)CC2)N(Cc2ccccc2F)C1=O.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is PBABSJFQORFMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-38-19-13-25-28(36)34(20-21-8-5-6-12-24(21)30)29(32-25)14-17-33(18-15-29)27(35)23-11-7-16-31-26(23)37-22-9-3-2-4-10-22/h2-12,16,25,32H,13-15,17-20H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one?
4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 534.66 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 67166615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).