5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide

C28H35FN4O4 — CID 118417601

IUPAC5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
SMILESCCc1ccc(F)c(C(=O)N[C@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C(C)OC)c1
InChIInChI=1S/C28H35FN4O4/c1-5-20-11-12-23(29)22(17-20)25(34)30-24(19(2)37-4)26(35)32-15-13-28(14-16-32)27(36)31(3)18-33(28)21-9-7-6-8-10-21/h6-12,17,19,24H,5,13-16,18H2,1-4H3,(H,30,34)/t19?,24-/m0/s1
InChIKeyGOECOLXTEALSPU-WIIYFNMSSA-N
MW510.61 g/mol
LogP2.82
Rot. Bonds7

About 5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide

5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide (PubChem CID 118417601) has the molecular formula C28H35FN4O4 and a molecular weight of 510.61 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
PubChem CID118417601
Molecular FormulaC28H35FN4O4
Molecular Weight510.61 g/mol
Exact Mass510.26
IUPAC Name5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
SMILESCCc1ccc(F)c(C(=O)N[C@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C(C)OC)c1
InChIInChI=1S/C28H35FN4O4/c1-5-20-11-12-23(29)22(17-20)25(34)30-24(19(2)37-4)26(35)32-15-13-28(14-16-32)27(36)31(3)18-33(28)21-9-7-6-8-10-21/h6-12,17,19,24H,5,13-16,18H2,1-4H3,(H,30,34)/t19?,24-/m0/s1
InChIKeyGOECOLXTEALSPU-WIIYFNMSSA-N
XLogP2.82
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide (CID 118417601) is 5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide is CCc1ccc(F)c(C(=O)N[C@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C(C)OC)c1.
What is the InChIKey of 5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?
The InChIKey is GOECOLXTEALSPU-WIIYFNMSSA-N. The full InChI is InChI=1S/C28H35FN4O4/c1-5-20-11-12-23(29)22(17-20)25(34)30-24(19(2)37-4)26(35)32-15-13-28(14-16-32)27(36)31(3)18-33(28)21-9-7-6-8-10-21/h6-12,17,19,24H,5,13-16,18H2,1-4H3,(H,30,34)/t19?,24-/m0/s1.
What are the key properties of 5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?
5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide has a molecular weight of 510.61 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 118417601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).