14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane

C42H57FN4O5 — CID 143457707

About 14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane

14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane (PubChem CID 143457707) has the molecular formula C42H57FN4O5 and a molecular weight of 716.94 g/mol. Its IUPAC name is 14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane.

Molecular Properties

• Compound Name: 14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane
• PubChem CID: 143457707
• Molecular Formula: C42H57FN4O5
• Molecular Weight: 716.94 g/mol
• Exact Mass: 716.43
• IUPAC Name: 14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane
• SMILES: CC1CC1.CCCCC(CC)CNc1c(F)cc2c(=O)c(C(=O)NCCC(CCC)NC)cn3c2c1Oc1cc2ccccc2cc1-3.COC(C)=O
• InChI: InChI=1S/C35H43FN4O3.C4H8.C3H6O2/c1-5-8-12-22(7-3)20-39-31-28(36)19-26-32-34(31)43-30-18-24-14-10-9-13-23(24)17-29(30)40(32)21-27(33(26)41)35(42)38-16-15-25(37-4)11-6-2;1-4-2-3-4;1-3(4)5-2/h9-10,13-14,17-19,21-22,25,37,39H,5-8,11-12,15-16,20H2,1-4H3,(H,38,42);4H,2-3H2,1H3;1-2H3
• InChIKey: WXUVEXUBOSGAMJ-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.94
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane?

The IUPAC name of 14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane (CID 143457707) is 14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane.

What is the SMILES notation for 14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane?

The canonical SMILES for 14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane is CC1CC1.CCCCC(CC)CNc1c(F)cc2c(=O)c(C(=O)NCCC(CCC)NC)cn3c2c1Oc1cc2ccccc2cc1-3.COC(C)=O.

What is the InChIKey of 14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane?

The InChIKey is WXUVEXUBOSGAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN4O3.C4H8.C3H6O2/c1-5-8-12-22(7-3)20-39-31-28(36)19-26-32-34(31)43-30-18-24-14-10-9-13-23(24)17-29(30)40(32)21-27(33(26)41)35(42)38-16-15-25(37-4)11-6-2;1-4-2-3-4;1-3(4)5-2/h9-10,13-14,17-19,21-22,25,37,39H,5-8,11-12,15-16,20H2,1-4H3,(H,38,42);4H,2-3H2,1H3;1-2H3.

What are the key properties of 14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane?

14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane has a molecular weight of 716.94 g/mol, XLogP of 9.12, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-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;methyl acetate;methylcyclopropane is sourced from PubChem (CID 143457707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).