methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

C31H31ClF2N4O4 — CID 159918845

About methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 159918845) has the molecular formula C31H31ClF2N4O4 and a molecular weight of 597.06 g/mol. Its IUPAC name is methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
• PubChem CID: 159918845
• Molecular Formula: C31H31ClF2N4O4
• Molecular Weight: 597.06 g/mol
• Exact Mass: 596.20
• IUPAC Name: methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
• SMILES: COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCN(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1
• InChI: InChI=1S/C31H31ClF2N4O4/c1-18-4-3-5-26(38-13-12-37(17-27(38)39)30-23(33)9-8-22(32)29(30)34)25-16-20(10-11-35-25)21-7-6-19(15-28(40)42-2)14-24(21)36-31(18)41/h6-11,14,16,18,26H,3-5,12-13,15,17H2,1-2H3,(H,36,41)/t18-,26+/m1/s1
• InChIKey: NYDITGACWPFLLC-DWXRJYCRSA-N
• XLogP: 5.54
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.06
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
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 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The IUPAC name of methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 159918845) is methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The canonical SMILES for methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCN(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1.

What is the InChIKey of methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The InChIKey is NYDITGACWPFLLC-DWXRJYCRSA-N. The full InChI is InChI=1S/C31H31ClF2N4O4/c1-18-4-3-5-26(38-13-12-37(17-27(38)39)30-23(33)9-8-22(32)29(30)34)25-16-20(10-11-35-25)21-7-6-19(15-28(40)42-2)14-24(21)36-31(18)41/h6-11,14,16,18,26H,3-5,12-13,15,17H2,1-2H3,(H,36,41)/t18-,26+/m1/s1.

What are the key properties of methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 597.06 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 159918845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).