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

C26H37FN4O3 — CID 50899165

IUPAC(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCCCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C
InChIInChI=1S/C26H37FN4O3/c1-4-5-6-7-8-9-10-28-26(33)20-16-31-18(2)17-34-25-22(31)19(24(20)32)15-21(27)23(25)30-13-11-29(3)12-14-30/h15-16,18H,4-14,17H2,1-3H3,(H,28,33)/t18-/m0/s1
InChIKeyHTYBGMPNQSCLQK-SFHVURJKSA-N
MW472.61 g/mol
LogP3.94
Rot. Bonds9

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

(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 50899165) has the molecular formula C26H37FN4O3 and a molecular weight of 472.61 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-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-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID50899165
Molecular FormulaC26H37FN4O3
Molecular Weight472.61 g/mol
Exact Mass472.28
IUPAC Name(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCCCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C
InChIInChI=1S/C26H37FN4O3/c1-4-5-6-7-8-9-10-28-26(33)20-16-31-18(2)17-34-25-22(31)19(24(20)32)15-21(27)23(25)30-13-11-29(3)12-14-30/h15-16,18H,4-14,17H2,1-3H3,(H,28,33)/t18-/m0/s1
InChIKeyHTYBGMPNQSCLQK-SFHVURJKSA-N
XLogP3.94
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-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-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 50899165) is (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-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-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-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-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is CCCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C.
What is the InChIKey of (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is HTYBGMPNQSCLQK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H37FN4O3/c1-4-5-6-7-8-9-10-28-26(33)20-16-31-18(2)17-34-25-22(31)19(24(20)32)15-21(27)23(25)30-13-11-29(3)12-14-30/h15-16,18H,4-14,17H2,1-3H3,(H,28,33)/t18-/m0/s1.
What are the key properties of (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-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 472.61 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-N-octyl-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 50899165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).