methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate

C27H22Cl2N8O5 — CID 123671415

About methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate

methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate (PubChem CID 123671415) has the molecular formula C27H22Cl2N8O5 and a molecular weight of 609.43 g/mol. Its IUPAC name is methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
• PubChem CID: 123671415
• Molecular Formula: C27H22Cl2N8O5
• Molecular Weight: 609.43 g/mol
• Exact Mass: 608.11
• IUPAC Name: methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)OCCNC(=O)CC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc-2nnc1Cl
• InChI: InChI=1S/C27H22Cl2N8O5/c1-41-27(40)16-2-5-18-21-12-19(26(29)34-33-21)20(13-25(39)30-8-9-42-23(18)11-16)32-24(38)7-3-15-10-17(28)4-6-22(15)37-14-31-35-36-37/h2-7,10-12,14,20H,8-9,13H2,1H3,(H,30,39)(H,32,38)
• InChIKey: FOTDYUGRVFXONS-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 163.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.43
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?

The IUPAC name of methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate (CID 123671415) is methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate.

What is the SMILES notation for methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?

The canonical SMILES for methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate is COC(=O)c1ccc2c(c1)OCCNC(=O)CC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc-2nnc1Cl.

What is the InChIKey of methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?

The InChIKey is FOTDYUGRVFXONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N8O5/c1-41-27(40)16-2-5-18-21-12-19(26(29)34-33-21)20(13-25(39)30-8-9-42-23(18)11-16)32-24(38)7-3-15-10-17(28)4-6-22(15)37-14-31-35-36-37/h2-7,10-12,14,20H,8-9,13H2,1H3,(H,30,39)(H,32,38).

What are the key properties of methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?

methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate has a molecular weight of 609.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 16-chloro-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate is sourced from PubChem (CID 123671415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).