3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

C61H59Cl4F2N13O8 — CID 157130467

IUPAC3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCNC(=O)c1ccc(F)c(Cl)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Cl)c1.CNC(=O)c1ccc(N2CCNCC2)c(Cl)c1.O=C(O)c1ccc(F)c(Cl)c1.O=c1[nH]c2cc(CO)cnc2c2cccn12
InChIInChI=1S/C23H23ClN6O2.C12H16ClN3O.C11H9N3O2.C8H7ClFNO.C7H4ClFO2/c1-25-22(31)16-4-5-19(17(24)12-16)29-9-7-28(8-10-29)14-15-11-18-21(26-13-15)20-3-2-6-30(20)23(32)27-18;1-14-12(17)9-2-3-11(10(13)8-9)16-6-4-15-5-7-16;15-6-7-4-8-10(12-5-7)9-2-1-3-14(9)11(16)13-8;1-11-8(12)5-2-3-7(10)6(9)4-5;8-5-3-4(7(10)11)1-2-6(5)9/h2-6,11-13H,7-10,14H2,1H3,(H,25,31)(H,27,32);2-3,8,15H,4-7H2,1H3,(H,14,17);1-5,15H,6H2,(H,13,16);2-4H,1H3,(H,11,12);1-3H,(H,10,11)
InChIKeyAIZWBYACRWVLAQ-UHFFFAOYSA-N
MW1282.03 g/mol
LogP8.30
Rot. Bonds9

About 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (PubChem CID 157130467) has the molecular formula C61H59Cl4F2N13O8 and a molecular weight of 1282.03 g/mol. Its IUPAC name is 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

Molecular Properties

Compound Name3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
PubChem CID157130467
Molecular FormulaC61H59Cl4F2N13O8
Molecular Weight1282.03 g/mol
Exact Mass1279.33
IUPAC Name3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCNC(=O)c1ccc(F)c(Cl)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Cl)c1.CNC(=O)c1ccc(N2CCNCC2)c(Cl)c1.O=C(O)c1ccc(F)c(Cl)c1.O=c1[nH]c2cc(CO)cnc2c2cccn12
InChIInChI=1S/C23H23ClN6O2.C12H16ClN3O.C11H9N3O2.C8H7ClFNO.C7H4ClFO2/c1-25-22(31)16-4-5-19(17(24)12-16)29-9-7-28(8-10-29)14-15-11-18-21(26-13-15)20-3-2-6-30(20)23(32)27-18;1-14-12(17)9-2-3-11(10(13)8-9)16-6-4-15-5-7-16;15-6-7-4-8-10(12-5-7)9-2-1-3-14(9)11(16)13-8;1-11-8(12)5-2-3-7(10)6(9)4-5;8-5-3-4(7(10)11)1-2-6(5)9/h2-6,11-13H,7-10,14H2,1H3,(H,25,31)(H,27,32);2-3,8,15H,4-7H2,1H3,(H,14,17);1-5,15H,6H2,(H,13,16);2-4H,1H3,(H,11,12);1-3H,(H,10,11)
InChIKeyAIZWBYACRWVLAQ-UHFFFAOYSA-N
XLogP8.30
TPSA266.90 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001282.03
LogP ≤ 58.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The IUPAC name of 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (CID 157130467) is 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.
What is the SMILES notation for 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The canonical SMILES for 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is CNC(=O)c1ccc(F)c(Cl)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Cl)c1.CNC(=O)c1ccc(N2CCNCC2)c(Cl)c1.O=C(O)c1ccc(F)c(Cl)c1.O=c1[nH]c2cc(CO)cnc2c2cccn12.
What is the InChIKey of 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The InChIKey is AIZWBYACRWVLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2.C12H16ClN3O.C11H9N3O2.C8H7ClFNO.C7H4ClFO2/c1-25-22(31)16-4-5-19(17(24)12-16)29-9-7-28(8-10-29)14-15-11-18-21(26-13-15)20-3-2-6-30(20)23(32)27-18;1-14-12(17)9-2-3-11(10(13)8-9)16-6-4-15-5-7-16;15-6-7-4-8-10(12-5-7)9-2-1-3-14(9)11(16)13-8;1-11-8(12)5-2-3-7(10)6(9)4-5;8-5-3-4(7(10)11)1-2-6(5)9/h2-6,11-13H,7-10,14H2,1H3,(H,25,31)(H,27,32);2-3,8,15H,4-7H2,1H3,(H,14,17);1-5,15H,6H2,(H,13,16);2-4H,1H3,(H,11,12);1-3H,(H,10,11).
What are the key properties of 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one has a molecular weight of 1282.03 g/mol, XLogP of 8.30, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-methylbenzamide;3-chloro-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is sourced from PubChem (CID 157130467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).