methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C28H28ClFN6O5 — CID 71260464

About methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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 71260464) has the molecular formula C28H28ClFN6O5 and a molecular weight of 583.02 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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: 71260464
• Molecular Formula: C28H28ClFN6O5
• Molecular Weight: 583.02 g/mol
• Exact Mass: 582.18
• IUPAC Name: methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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)[C@H](C)CCC[C@H](N1CCN(c3cccc(Cl)c3F)C(=O)C1=O)c1ncc-2[nH]1
• InChI: InChI=1S/C28H28ClFN6O5/c1-15-5-3-8-22(36-12-11-35(26(38)27(36)39)21-7-4-6-18(29)23(21)30)24-31-14-20(33-24)17-10-9-16(32-28(40)41-2)13-19(17)34-25(15)37/h4,6-7,9-10,13-15,22H,3,5,8,11-12H2,1-2H3,(H,31,33)(H,32,40)(H,34,37)/t15-,22+/m1/s1
• InChIKey: AMVUCOGYTKTHOF-QRQCRPRQSA-N
• XLogP: 4.72
• 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	583.02
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 71260464) is methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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)[C@H](C)CCC[C@H](N1CCN(c3cccc(Cl)c3F)C(=O)C1=O)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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 AMVUCOGYTKTHOF-QRQCRPRQSA-N. The full InChI is InChI=1S/C28H28ClFN6O5/c1-15-5-3-8-22(36-12-11-35(26(38)27(36)39)21-7-4-6-18(29)23(21)30)24-31-14-20(33-24)17-10-9-16(32-28(40)41-2)13-19(17)34-25(15)37/h4,6-7,9-10,13-15,22H,3,5,8,11-12H2,1-2H3,(H,31,33)(H,32,40)(H,34,37)/t15-,22+/m1/s1.

What are the key properties of methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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 583.02 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-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 71260464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).