14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane

C39H52FN5O3 — CID 142953826

About 14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane

14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane (PubChem CID 142953826) has the molecular formula C39H52FN5O3 and a molecular weight of 657.88 g/mol. Its IUPAC name is 14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane.

Molecular Properties

• Compound Name: 14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane
• PubChem CID: 142953826
• Molecular Formula: C39H52FN5O3
• Molecular Weight: 657.88 g/mol
• Exact Mass: 657.41
• IUPAC Name: 14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane
• SMILES: CC.CC1CCCN1C.CNC(=O)c1cn2c3c(c(NCCCN4C(C)CCCC4C)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/C31H33FN4O3.C6H13N.C2H6/c1-18-8-6-9-19(2)35(18)13-7-12-34-27-24(32)16-22-28-30(27)39-26-15-21-11-5-4-10-20(21)14-25(26)36(28)17-23(29(22)37)31(38)33-3;1-6-4-3-5-7(6)2;1-2/h4-5,10-11,14-19,34H,6-9,12-13H2,1-3H3,(H,33,38);6H,3-5H2,1-2H3;1-2H3
• InChIKey: INCFOLRWBMASID-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.88
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane?

The IUPAC name of 14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane (CID 142953826) is 14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane.

What is the SMILES notation for 14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane?

The canonical SMILES for 14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane is CC.CC1CCCN1C.CNC(=O)c1cn2c3c(c(NCCCN4C(C)CCCC4C)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of 14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane?

The InChIKey is INCFOLRWBMASID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3.C6H13N.C2H6/c1-18-8-6-9-19(2)35(18)13-7-12-34-27-24(32)16-22-28-30(27)39-26-15-21-11-5-4-10-20(21)14-25(26)36(28)17-23(29(22)37)31(38)33-3;1-6-4-3-5-7(6)2;1-2/h4-5,10-11,14-19,34H,6-9,12-13H2,1-3H3,(H,33,38);6H,3-5H2,1-2H3;1-2H3.

What are the key properties of 14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane?

14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane has a molecular weight of 657.88 g/mol, XLogP of 7.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(2,6-dimethylpiperidin-1-yl)propylamino]-15-fluoro-N-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;1,2-dimethylpyrrolidine;ethane is sourced from PubChem (CID 142953826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).