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

C27H25ClF2N6O5 — CID 78055914

About methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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 78055914) has the molecular formula C27H25ClF2N6O5 and a molecular weight of 586.98 g/mol. Its IUPAC name is methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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: 78055914
• Molecular Formula: C27H25ClF2N6O5
• Molecular Weight: 586.98 g/mol
• Exact Mass: 586.15
• IUPAC Name: methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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(N1CCN(c3c(F)ccc(Cl)c3F)C(=O)C1=O)c1ncc-2[nH]1
• InChI: InChI=1S/C27H25ClF2N6O5/c1-41-27(40)32-14-6-7-15-18(12-14)33-21(37)5-3-2-4-20(24-31-13-19(15)34-24)35-10-11-36(26(39)25(35)38)23-17(29)9-8-16(28)22(23)30/h6-9,12-13,20H,2-5,10-11H2,1H3,(H,31,34)(H,32,40)(H,33,37)
• InChIKey: OFOWAIBGDPBFMC-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 136.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.98
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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 78055914) is methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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(N1CCN(c3c(F)ccc(Cl)c3F)C(=O)C1=O)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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 OFOWAIBGDPBFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N6O5/c1-41-27(40)32-14-6-7-15-18(12-14)33-21(37)5-3-2-4-20(24-31-13-19(15)34-24)35-10-11-36(26(39)25(35)38)23-17(29)9-8-16(28)22(23)30/h6-9,12-13,20H,2-5,10-11H2,1H3,(H,31,34)(H,32,40)(H,33,37).

What are the key properties of methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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 586.98 g/mol, XLogP of 4.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-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 78055914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).