3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane

C33H40FN3O6 — CID 171558999

About 3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane

3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane (PubChem CID 171558999) has the molecular formula C33H40FN3O6 and a molecular weight of 593.70 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane.

Molecular Properties

• Compound Name: 3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane
• PubChem CID: 171558999
• Molecular Formula: C33H40FN3O6
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.29
• IUPAC Name: 3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane
• SMILES: CC.CCC(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(=O)CCC1OCCO1)CC3
• InChI: InChI=1S/C31H34FN3O6.C2H6/c1-4-17(14-36)19-11-25-30-20(13-35(25)31(38)21(19)15-39-3)29-23(33-26(37)7-8-27-40-9-10-41-27)6-5-18-16(2)22(32)12-24(34-30)28(18)29;1-2/h11-12,14,17,23,27H,4-10,13,15H2,1-3H3,(H,33,37);1-2H3
• InChIKey: GIVHNRKIROVBOF-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane?

The IUPAC name of 3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane (CID 171558999) is 3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane.

What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane?

The canonical SMILES for 3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane is CC.CCC(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(=O)CCC1OCCO1)CC3.

What is the InChIKey of 3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane?

The InChIKey is GIVHNRKIROVBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O6.C2H6/c1-4-17(14-36)19-11-25-30-20(13-35(25)31(38)21(19)15-39-3)29-23(33-26(37)7-8-27-40-9-10-41-27)6-5-18-16(2)22(32)12-24(34-30)28(18)29;1-2/h11-12,14,17,23,27H,4-10,13,15H2,1-3H3,(H,33,37);1-2H3.

What are the key properties of 3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane?

3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane has a molecular weight of 593.70 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane is sourced from PubChem (CID 171558999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).