methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

C30H28ClF2N5O5 — CID 78055935

About methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (PubChem CID 78055935) has the molecular formula C30H28ClF2N5O5 and a molecular weight of 612.03 g/mol. Its IUPAC name is methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
• PubChem CID: 78055935
• Molecular Formula: C30H28ClF2N5O5
• Molecular Weight: 612.03 g/mol
• Exact Mass: 611.17
• IUPAC Name: methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(N1CC(=O)N(c3c(F)ccc(Cl)c3F)CC1=O)c1ccnc-2c1
• InChI: InChI=1S/C30H28ClF2N5O5/c1-16-4-3-5-24(37-14-26(40)38(15-25(37)39)28-21(32)9-8-20(31)27(28)33)17-10-11-34-22(12-17)19-7-6-18(35-30(42)43-2)13-23(19)36-29(16)41/h6-13,16,24H,3-5,14-15H2,1-2H3,(H,35,42)(H,36,41)
• InChIKey: NMCMYAWGDOQLIC-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.03
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

The IUPAC name of methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (CID 78055935) is methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(N1CC(=O)N(c3c(F)ccc(Cl)c3F)CC1=O)c1ccnc-2c1.

What is the InChIKey of methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

The InChIKey is NMCMYAWGDOQLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N5O5/c1-16-4-3-5-24(37-14-26(40)38(15-25(37)39)28-21(32)9-8-20(31)27(28)33)17-10-11-34-22(12-17)19-7-6-18(35-30(42)43-2)13-23(19)36-29(16)41/h6-13,16,24H,3-5,14-15H2,1-2H3,(H,35,42)(H,36,41).

What are the key properties of methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate has a molecular weight of 612.03 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 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)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is sourced from PubChem (CID 78055935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).