4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C18H22ClN5O3S — CID 139400040

IUPAC4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2
InChIInChI=1S/C18H22ClN5O3S/c1-18(2)10-12-4-3-8-23-9-7-15(21-23)28(26,27)22-17(25)13-5-6-14(19)20-16(13)24(18)11-12/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,22,25)
InChIKeyQCSVPIJXTLYRFS-UHFFFAOYSA-N
MW423.93 g/mol
LogP2.45
Rot. Bonds

About 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 139400040) has the molecular formula C18H22ClN5O3S and a molecular weight of 423.93 g/mol. Its IUPAC name is 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

Molecular Properties

Compound Name4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
PubChem CID139400040
Molecular FormulaC18H22ClN5O3S
Molecular Weight423.93 g/mol
Exact Mass423.11
IUPAC Name4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2
InChIInChI=1S/C18H22ClN5O3S/c1-18(2)10-12-4-3-8-23-9-7-15(21-23)28(26,27)22-17(25)13-5-6-14(19)20-16(13)24(18)11-12/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,22,25)
InChIKeyQCSVPIJXTLYRFS-UHFFFAOYSA-N
XLogP2.45
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The IUPAC name of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 139400040) is 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.
What is the SMILES notation for 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The canonical SMILES for 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.
What is the InChIKey of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The InChIKey is QCSVPIJXTLYRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3S/c1-18(2)10-12-4-3-8-23-9-7-15(21-23)28(26,27)22-17(25)13-5-6-14(19)20-16(13)24(18)11-12/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,22,25).
What are the key properties of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 423.93 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 139400040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).