N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide

C41H49FN8O8 — CID 10440355

About N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide

N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide (PubChem CID 10440355) has the molecular formula C41H49FN8O8 and a molecular weight of 800.89 g/mol. Its IUPAC name is N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide
• PubChem CID: 10440355
• Molecular Formula: C41H49FN8O8
• Molecular Weight: 800.89 g/mol
• Exact Mass: 800.37
• IUPAC Name: N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide
• SMILES: CC1COc2c(N3CCN(C)CC3)c(F)cc3c2N1CC(C(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O
• InChI: InChI=1S/C41H49FN8O8/c1-23-21-58-38-35-29(19-31(42)36(38)49-15-13-48(2)14-16-49)37(53)30(20-50(23)35)40(55)45-25-5-8-33-28(18-25)39(54)44-12-10-34(52)47-32(9-11-43)41(56)46-26(22-57-33)17-24-3-6-27(51)7-4-24/h3-8,18-19,23,26,30,32,51H,9-17,20-22,43H2,1-2H3,(H,44,54)(H,45,55)(H,46,56)(H,47,52)/t23?,26-,30?,32+/m1/s1
• InChIKey: YKRNWEMYEHTWEP-PGZSXTLXSA-N
• XLogP: 1.39
• TPSA: 207.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.89
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide?

The IUPAC name of N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide (CID 10440355) is N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide.

What is the SMILES notation for N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide?

The canonical SMILES for N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide is CC1COc2c(N3CCN(C)CC3)c(F)cc3c2N1CC(C(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O.

What is the InChIKey of N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide?

The InChIKey is YKRNWEMYEHTWEP-PGZSXTLXSA-N. The full InChI is InChI=1S/C41H49FN8O8/c1-23-21-58-38-35-29(19-31(42)36(38)49-15-13-48(2)14-16-49)37(53)30(20-50(23)35)40(55)45-25-5-8-33-28(18-25)39(54)44-12-10-34(52)47-32(9-11-43)41(56)46-26(22-57-33)17-24-3-6-27(51)7-4-24/h3-8,18-19,23,26,30,32,51H,9-17,20-22,43H2,1-2H3,(H,44,54)(H,45,55)(H,46,56)(H,47,52)/t23?,26-,30?,32+/m1/s1.

What are the key properties of N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide?

N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide has a molecular weight of 800.89 g/mol, XLogP of 1.39, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,7S)-7-(2-aminoethyl)-4-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide is sourced from PubChem (CID 10440355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).