(2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C45H58F2N8O6 — CID 56649615

IUPAC(2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESC[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCCCCCNC(=O)c4cn5c6c(c(N7CCN(C)CC7)c(F)cc6c4=O)OC[C@@H]5C)cn1c23
InChIInChI=1S/C45H58F2N8O6/c1-28-26-60-42-36-30(22-34(46)38(42)52-18-14-50(3)15-19-52)40(56)32(24-54(28)36)44(58)48-12-10-8-6-5-7-9-11-13-49-45(59)33-25-55-29(2)27-61-43-37(55)31(41(33)57)23-35(47)39(43)53-20-16-51(4)17-21-53/h22-25,28-29H,5-21,26-27H2,1-4H3,(H,48,58)(H,49,59)/t28-,29-/m0/s1
InChIKeyKHZPRPBGZUCLNM-VMPREFPWSA-N
MW845.00 g/mol
LogP4.90
Rot. Bonds14

About (2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

(2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 56649615) has the molecular formula C45H58F2N8O6 and a molecular weight of 845.00 g/mol. Its IUPAC name is (2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name(2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID56649615
Molecular FormulaC45H58F2N8O6
Molecular Weight845.00 g/mol
Exact Mass844.44
IUPAC Name(2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESC[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCCCCCNC(=O)c4cn5c6c(c(N7CCN(C)CC7)c(F)cc6c4=O)OC[C@@H]5C)cn1c23
InChIInChI=1S/C45H58F2N8O6/c1-28-26-60-42-36-30(22-34(46)38(42)52-18-14-50(3)15-19-52)40(56)32(24-54(28)36)44(58)48-12-10-8-6-5-7-9-11-13-49-45(59)33-25-55-29(2)27-61-43-37(55)31(41(33)57)23-35(47)39(43)53-20-16-51(4)17-21-53/h22-25,28-29H,5-21,26-27H2,1-4H3,(H,48,58)(H,49,59)/t28-,29-/m0/s1
InChIKeyKHZPRPBGZUCLNM-VMPREFPWSA-N
XLogP4.90
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.00
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of (2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 56649615) is (2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.
What is the SMILES notation for (2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for (2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCCCCCNC(=O)c4cn5c6c(c(N7CCN(C)CC7)c(F)cc6c4=O)OC[C@@H]5C)cn1c23.
What is the InChIKey of (2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is KHZPRPBGZUCLNM-VMPREFPWSA-N. The full InChI is InChI=1S/C45H58F2N8O6/c1-28-26-60-42-36-30(22-34(46)38(42)52-18-14-50(3)15-19-52)40(56)32(24-54(28)36)44(58)48-12-10-8-6-5-7-9-11-13-49-45(59)33-25-55-29(2)27-61-43-37(55)31(41(33)57)23-35(47)39(43)53-20-16-51(4)17-21-53/h22-25,28-29H,5-21,26-27H2,1-4H3,(H,48,58)(H,49,59)/t28-,29-/m0/s1.
What are the key properties of (2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
(2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 845.00 g/mol, XLogP of 4.90, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-fluoro-N-[9-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]nonyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 56649615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).