4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one

C19H25ClN6O3S — CID 139428795

IUPAC4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one
SMILESCC1(C)CC2CNCCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2
InChIInChI=1S/C19H25ClN6O3S/c1-19(2)10-13-11-21-7-3-8-25-9-6-16(23-25)30(28,29)24-18(27)14-4-5-15(20)22-17(14)26(19)12-13/h4-6,9,13,21H,3,7-8,10-12H2,1-2H3,(H,24,27)
InChIKeyJLCGCGNFBTWCLL-UHFFFAOYSA-N
MW452.97 g/mol
LogP1.65
Rot. Bonds

About 4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one

4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one (PubChem CID 139428795) has the molecular formula C19H25ClN6O3S and a molecular weight of 452.97 g/mol. Its IUPAC name is 4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one.

Molecular Properties

Compound Name4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one
PubChem CID139428795
Molecular FormulaC19H25ClN6O3S
Molecular Weight452.97 g/mol
Exact Mass452.14
IUPAC Name4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one
SMILESCC1(C)CC2CNCCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2
InChIInChI=1S/C19H25ClN6O3S/c1-19(2)10-13-11-21-7-3-8-25-9-6-16(23-25)30(28,29)24-18(27)14-4-5-15(20)22-17(14)26(19)12-13/h4-6,9,13,21H,3,7-8,10-12H2,1-2H3,(H,24,27)
InChIKeyJLCGCGNFBTWCLL-UHFFFAOYSA-N
XLogP1.65
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one?
The IUPAC name of 4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one (CID 139428795) is 4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one.
What is the SMILES notation for 4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one?
The canonical SMILES for 4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one is CC1(C)CC2CNCCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.
What is the InChIKey of 4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one?
The InChIKey is JLCGCGNFBTWCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O3S/c1-19(2)10-13-11-21-7-3-8-25-9-6-16(23-25)30(28,29)24-18(27)14-4-5-15(20)22-17(14)26(19)12-13/h4-6,9,13,21H,3,7-8,10-12H2,1-2H3,(H,24,27).
What are the key properties of 4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one?
4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one has a molecular weight of 452.97 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-22,22-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one is sourced from PubChem (CID 139428795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).