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

C27H31FN4O3 — CID 3281742

IUPAC7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)c(C)c1
InChIInChI=1S/C27H31FN4O3/c1-15-10-16(2)22(17(3)11-15)29-27(34)20-13-32-18(4)14-35-26-23(32)19(25(20)33)12-21(28)24(26)31-8-6-30(5)7-9-31/h10-13,18H,6-9,14H2,1-5H3,(H,29,34)
InChIKeyQRHHFWGDSVJPNP-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.02
Rot. Bonds3

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

7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 3281742) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID3281742
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)c(C)c1
InChIInChI=1S/C27H31FN4O3/c1-15-10-16(2)22(17(3)11-15)29-27(34)20-13-32-18(4)14-35-26-23(32)19(25(20)33)12-21(28)24(26)31-8-6-30(5)7-9-31/h10-13,18H,6-9,14H2,1-5H3,(H,29,34)
InChIKeyQRHHFWGDSVJPNP-UHFFFAOYSA-N
XLogP4.02
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 3281742) is 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.
What is the SMILES notation for 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is Cc1cc(C)c(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)c(C)c1.
What is the InChIKey of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is QRHHFWGDSVJPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-15-10-16(2)22(17(3)11-15)29-27(34)20-13-32-18(4)14-35-26-23(32)19(25(20)33)12-21(28)24(26)31-8-6-30(5)7-9-31/h10-13,18H,6-9,14H2,1-5H3,(H,29,34).
What are the key properties of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-(2,4,6-trimethylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 3281742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).