(2S)-7-fluoro-N,2-dimethyl-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

C19H23FN4O3 — CID 126842400

IUPAC(2S)-7-fluoro-N,2-dimethyl-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
SMILESCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C
InChIInChI=1S/C19H23FN4O3/c1-11-10-27-18-15-12(17(25)13(9-24(11)15)19(26)21-2)8-14(20)16(18)23-6-4-22(3)5-7-23/h8-9,11H,4-7,10H2,1-3H3,(H,21,26)/t11-/m0/s1
InChIKeyHAROZUBOLLPGLB-NSHDSACASA-N
MW374.42 g/mol
LogP1.21
Rot. Bonds2

About (2S)-7-fluoro-N,2-dimethyl-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,2-dimethyl-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 126842400) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is (2S)-7-fluoro-N,2-dimethyl-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,2-dimethyl-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 CID126842400
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name(2S)-7-fluoro-N,2-dimethyl-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
SMILESCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C
InChIInChI=1S/C19H23FN4O3/c1-11-10-27-18-15-12(17(25)13(9-24(11)15)19(26)21-2)8-14(20)16(18)23-6-4-22(3)5-7-23/h8-9,11H,4-7,10H2,1-3H3,(H,21,26)/t11-/m0/s1
InChIKeyHAROZUBOLLPGLB-NSHDSACASA-N
XLogP1.21
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-N,2-dimethyl-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,2-dimethyl-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 126842400) is (2S)-7-fluoro-N,2-dimethyl-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,2-dimethyl-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,2-dimethyl-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 CNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C.
What is the InChIKey of (2S)-7-fluoro-N,2-dimethyl-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 HAROZUBOLLPGLB-NSHDSACASA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-11-10-27-18-15-12(17(25)13(9-24(11)15)19(26)21-2)8-14(20)16(18)23-6-4-22(3)5-7-23/h8-9,11H,4-7,10H2,1-3H3,(H,21,26)/t11-/m0/s1.
What are the key properties of (2S)-7-fluoro-N,2-dimethyl-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,2-dimethyl-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 374.42 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-fluoro-N,2-dimethyl-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 126842400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).