(2S)-7-fluoro-N-heptyl-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

About (2S)-7-fluoro-N-heptyl-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-heptyl-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 52950029) has the molecular formula C25H35FN4O3 and a molecular weight of 458.58 g/mol. Its IUPAC name is (2S)-7-fluoro-N-heptyl-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-heptyl-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	52950029
Molecular Formula	C25H35FN4O3
Molecular Weight	458.58 g/mol
Exact Mass	458.27
IUPAC Name	(2S)-7-fluoro-N-heptyl-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
SMILES	CCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C
InChI	InChI=1S/C25H35FN4O3/c1-4-5-6-7-8-9-27-25(32)19-15-30-17(2)16-33-24-21(30)18(23(19)31)14-20(26)22(24)29-12-10-28(3)11-13-29/h14-15,17H,4-13,16H2,1-3H3,(H,27,32)/t17-/m0/s1
InChIKey	XILDJPMPJLBTEC-KRWDZBQOSA-N
XLogP	3.55
TPSA	66.81 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-N-heptyl-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-heptyl-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 52950029) is (2S)-7-fluoro-N-heptyl-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-heptyl-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-heptyl-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 CCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C.

What is the InChIKey of (2S)-7-fluoro-N-heptyl-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 XILDJPMPJLBTEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H35FN4O3/c1-4-5-6-7-8-9-27-25(32)19-15-30-17(2)16-33-24-21(30)18(23(19)31)14-20(26)22(24)29-12-10-28(3)11-13-29/h14-15,17H,4-13,16H2,1-3H3,(H,27,32)/t17-/m0/s1.

What are the key properties of (2S)-7-fluoro-N-heptyl-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-heptyl-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 458.58 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-fluoro-N-heptyl-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 52950029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).