4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide

C50H44Cl2N8O8S — CID 158645061

About 4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide

4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide (PubChem CID 158645061) has the molecular formula C50H44Cl2N8O8S and a molecular weight of 987.92 g/mol. Its IUPAC name is 4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide
• PubChem CID: 158645061
• Molecular Formula: C50H44Cl2N8O8S
• Molecular Weight: 987.92 g/mol
• Exact Mass: 986.24
• IUPAC Name: 4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide
• SMILES: CC(C)(C(=O)O)C1c2ccc(Cl)nc2Oc2nc(-c3ccc(C(=O)O)cc3)ccc21.CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2nc(Cl)ccc2C3C(C)(C)C(=O)Nc2nnc(C)s2)cc1
• InChI: InChI=1S/C28H27ClN6O3S.C22H17ClN2O5/c1-6-35(5)25(36)17-9-7-16(8-10-17)20-13-11-18-22(19-12-14-21(29)31-24(19)38-23(18)30-20)28(3,4)26(37)32-27-34-33-15(2)39-27;1-22(2,21(28)29)17-13-7-9-15(11-3-5-12(6-4-11)20(26)27)24-18(13)30-19-14(17)8-10-16(23)25-19/h7-14,22H,6H2,1-5H3,(H,32,34,37);3-10,17H,1-2H3,(H,26,27)(H,28,29)
• InChIKey: IAVYYBIDCWFYLS-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 219.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.92
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide?

The IUPAC name of 4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide (CID 158645061) is 4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide.

What is the SMILES notation for 4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide?

The canonical SMILES for 4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide is CC(C)(C(=O)O)C1c2ccc(Cl)nc2Oc2nc(-c3ccc(C(=O)O)cc3)ccc21.CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2nc(Cl)ccc2C3C(C)(C)C(=O)Nc2nnc(C)s2)cc1.

What is the InChIKey of 4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide?

The InChIKey is IAVYYBIDCWFYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O3S.C22H17ClN2O5/c1-6-35(5)25(36)17-9-7-16(8-10-17)20-13-11-18-22(19-12-14-21(29)31-24(19)38-23(18)30-20)28(3,4)26(37)32-27-34-33-15(2)39-27;1-22(2,21(28)29)17-13-7-9-15(11-3-5-12(6-4-11)20(26)27)24-18(13)30-19-14(17)8-10-16(23)25-19/h7-14,22H,6H2,1-5H3,(H,32,34,37);3-10,17H,1-2H3,(H,26,27)(H,28,29).

What are the key properties of 4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide?

4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide has a molecular weight of 987.92 g/mol, XLogP of 10.79, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 158645061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).