12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane

C60H77ClN14O6Sn — CID 157463741

About 12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane

12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane (PubChem CID 157463741) has the molecular formula C60H77ClN14O6Sn and a molecular weight of 1244.53 g/mol. Its IUPAC name is 12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane.

Molecular Properties

• Compound Name: 12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane
• PubChem CID: 157463741
• Molecular Formula: C60H77ClN14O6Sn
• Molecular Weight: 1244.53 g/mol
• Exact Mass: 1244.49
• IUPAC Name: 12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1cn(C)cn1.CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cn(C)cn5)nc4c32)CCO1.CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(Cl)nc4c32)CCO1
• InChI: InChI=1S/C24H25N7O3.C20H20ClN5O3.C4H5N2.3C4H9.Sn/c1-4-16-9-15(7-8-33-16)31-22-21-19(6-5-17(27-21)18-12-29(2)13-25-18)34-23(22)20(28-24(31)32)14-10-26-30(3)11-14;1-3-13-8-12(6-7-28-13)26-18-17-14(4-5-15(21)23-17)29-19(18)16(24-20(26)27)11-9-22-25(2)10-11;1-6-3-2-5-4-6;3*1-3-4-2;/h5-6,10-13,15-16H,4,7-9H2,1-3H3;4-5,9-10,12-13H,3,6-8H2,1-2H3;3-4H,1H3;3*1,3-4H2,2H3;/t15-,16-;12-,13-;;;;;/m00...../s1
• InChIKey: BUFPUKXJOCYIHO-MYVINJSJSA-N
• XLogP: 11.67
• TPSA: 211.58 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.53
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane?

The IUPAC name of 12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane (CID 157463741) is 12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane.

What is the SMILES notation for 12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane?

The canonical SMILES for 12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1cn(C)cn1.CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cn(C)cn5)nc4c32)CCO1.CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(Cl)nc4c32)CCO1.

What is the InChIKey of 12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane?

The InChIKey is BUFPUKXJOCYIHO-MYVINJSJSA-N. The full InChI is InChI=1S/C24H25N7O3.C20H20ClN5O3.C4H5N2.3C4H9.Sn/c1-4-16-9-15(7-8-33-16)31-22-21-19(6-5-17(27-21)18-12-29(2)13-25-18)34-23(22)20(28-24(31)32)14-10-26-30(3)11-14;1-3-13-8-12(6-7-28-13)26-18-17-14(4-5-15(21)23-17)29-19(18)16(24-20(26)27)11-9-22-25(2)10-11;1-6-3-2-5-4-6;3*1-3-4-2;/h5-6,10-13,15-16H,4,7-9H2,1-3H3;4-5,9-10,12-13H,3,6-8H2,1-2H3;3-4H,1H3;3*1,3-4H2,2H3;/t15-,16-;12-,13-;;;;;/m00...../s1.

What are the key properties of 12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane?

12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane has a molecular weight of 1244.53 g/mol, XLogP of 11.67, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane is sourced from PubChem (CID 157463741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).