7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C23H20ClF2N5O2S — CID 156507460

IUPAC7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=C1NCCC12CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc14)SCC3)CCN2
InChIInChI=1S/C23H20ClF2N5O2S/c24-15-10-14-18-19(17(15)13-2-1-12(25)9-16(13)26)34-8-7-31(18)22(33)29-20(14)30-6-5-28-23(11-30)3-4-27-21(23)32/h1-2,9-10,28H,3-8,11H2,(H,27,32)
InChIKeyDRPGQCMUYMANDG-UHFFFAOYSA-N
MW503.96 g/mol
LogP2.77
Rot. Bonds2

About 7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156507460) has the molecular formula C23H20ClF2N5O2S and a molecular weight of 503.96 g/mol. Its IUPAC name is 7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID156507460
Molecular FormulaC23H20ClF2N5O2S
Molecular Weight503.96 g/mol
Exact Mass503.10
IUPAC Name7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=C1NCCC12CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc14)SCC3)CCN2
InChIInChI=1S/C23H20ClF2N5O2S/c24-15-10-14-18-19(17(15)13-2-1-12(25)9-16(13)26)34-8-7-31(18)22(33)29-20(14)30-6-5-28-23(11-30)3-4-27-21(23)32/h1-2,9-10,28H,3-8,11H2,(H,27,32)
InChIKeyDRPGQCMUYMANDG-UHFFFAOYSA-N
XLogP2.77
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156507460) is 7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is O=C1NCCC12CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc14)SCC3)CCN2.
What is the InChIKey of 7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is DRPGQCMUYMANDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O2S/c24-15-10-14-18-19(17(15)13-2-1-12(25)9-16(13)26)34-8-7-31(18)22(33)29-20(14)30-6-5-28-23(11-30)3-4-27-21(23)32/h1-2,9-10,28H,3-8,11H2,(H,27,32).
What are the key properties of 7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 503.96 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156507460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).