methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C28H23ClF2IN5O4 — CID 139268784

About methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 139268784) has the molecular formula C28H23ClF2IN5O4 and a molecular weight of 693.88 g/mol. Its IUPAC name is methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• PubChem CID: 139268784
• Molecular Formula: C28H23ClF2IN5O4
• Molecular Weight: 693.88 g/mol
• Exact Mass: 693.05
• IUPAC Name: methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)cc(I)c(Cl)c3F)c[n+]1[O-])c1ncc-2[nH]1
• InChI: InChI=1S/C28H23ClF2IN5O4/c1-41-28(39)34-15-7-8-16-20(10-15)35-23(38)5-3-2-4-17(27-33-12-21(16)36-27)22-9-6-14(13-37(22)40)24-18(30)11-19(32)25(29)26(24)31/h6-13,17H,2-5H2,1H3,(H,33,36)(H,34,39)(H,35,38)
• InChIKey: PRAHDYKFUBAHGY-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 123.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.88
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The IUPAC name of methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 139268784) is methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The canonical SMILES for methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)cc(I)c(Cl)c3F)c[n+]1[O-])c1ncc-2[nH]1.

What is the InChIKey of methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The InChIKey is PRAHDYKFUBAHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2IN5O4/c1-41-28(39)34-15-7-8-16-20(10-15)35-23(38)5-3-2-4-17(27-33-12-21(16)36-27)22-9-6-14(13-37(22)40)24-18(30)11-19(32)25(29)26(24)31/h6-13,17H,2-5H2,1H3,(H,33,36)(H,34,39)(H,35,38).

What are the key properties of methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 693.88 g/mol, XLogP of 6.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 139268784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).