ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate

C24H28FN5O3S — CID 53080014

IUPACethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CCc3c(sc4nc(-c5ccc(F)cc5)nn34)C2)CCCCC1
InChIInChI=1S/C24H28FN5O3S/c1-2-33-20(31)14-24(11-4-3-5-12-24)27-22(32)29-13-10-18-19(15-29)34-23-26-21(28-30(18)23)16-6-8-17(25)9-7-16/h6-9H,2-5,10-15H2,1H3,(H,27,32)
InChIKeyZCKCFNVVECAVHN-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.32
Rot. Bonds5

About ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate

ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate (PubChem CID 53080014) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate
PubChem CID53080014
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Nameethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CCc3c(sc4nc(-c5ccc(F)cc5)nn34)C2)CCCCC1
InChIInChI=1S/C24H28FN5O3S/c1-2-33-20(31)14-24(11-4-3-5-12-24)27-22(32)29-13-10-18-19(15-29)34-23-26-21(28-30(18)23)16-6-8-17(25)9-7-16/h6-9H,2-5,10-15H2,1H3,(H,27,32)
InChIKeyZCKCFNVVECAVHN-UHFFFAOYSA-N
XLogP4.32
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate (CID 53080014) is ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)N2CCc3c(sc4nc(-c5ccc(F)cc5)nn34)C2)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate?
The InChIKey is ZCKCFNVVECAVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-2-33-20(31)14-24(11-4-3-5-12-24)27-22(32)29-13-10-18-19(15-29)34-23-26-21(28-30(18)23)16-6-8-17(25)9-7-16/h6-9H,2-5,10-15H2,1H3,(H,27,32).
What are the key properties of ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate?
ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 485.59 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 53080014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).