7-chloro-8-(2,4-difluorophenyl)-4-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C22H18ClF2N5O2S — CID 156507137

IUPAC7-chloro-8-(2,4-difluorophenyl)-4-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=C1NCC12CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc14)SCC3)CCN2
InChIInChI=1S/C22H18ClF2N5O2S/c23-14-8-13-17-18(16(14)12-2-1-11(24)7-15(12)25)33-6-5-30(17)21(32)28-19(13)29-4-3-27-22(10-29)9-26-20(22)31/h1-2,7-8,27H,3-6,9-10H2,(H,26,31)
InChIKeySWBKJWRPXRPOPN-UHFFFAOYSA-N
MW489.94 g/mol
LogP2.38
Rot. Bonds2

About 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-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-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156507137) has the molecular formula C22H18ClF2N5O2S and a molecular weight of 489.94 g/mol. Its IUPAC name is 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-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-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID156507137
Molecular FormulaC22H18ClF2N5O2S
Molecular Weight489.94 g/mol
Exact Mass489.08
IUPAC Name7-chloro-8-(2,4-difluorophenyl)-4-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=C1NCC12CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc14)SCC3)CCN2
InChIInChI=1S/C22H18ClF2N5O2S/c23-14-8-13-17-18(16(14)12-2-1-11(24)7-15(12)25)33-6-5-30(17)21(32)28-19(13)29-4-3-27-22(10-29)9-26-20(22)31/h1-2,7-8,27H,3-6,9-10H2,(H,26,31)
InChIKeySWBKJWRPXRPOPN-UHFFFAOYSA-N
XLogP2.38
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-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-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-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-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156507137) is 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-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-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-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-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is O=C1NCC12CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc14)SCC3)CCN2.
What is the InChIKey of 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is SWBKJWRPXRPOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O2S/c23-14-8-13-17-18(16(14)12-2-1-11(24)7-15(12)25)33-6-5-30(17)21(32)28-19(13)29-4-3-27-22(10-29)9-26-20(22)31/h1-2,7-8,27H,3-6,9-10H2,(H,26,31).
What are the key properties of 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-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-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-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 489.94 g/mol, XLogP of 2.38, 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-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-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 156507137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).