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

C67H79Cl4F2N13O8 — CID 159377529

IUPAC3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCC(C)NC(=O)c1ccc(F)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCNCC2)c(Cl)c1.O=C(O)c1ccc(F)c(Cl)c1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12
InChIInChI=1S/C25H31ClN6O2.C14H20ClN3O.C11H13N3O2.C10H11ClFNO.C7H4ClFO2/c1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)32-7-3-4-22(32)25(34)29-20;1-10(2)17-14(19)11-3-4-13(12(15)9-11)18-7-5-16-6-8-18;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8;1-6(2)13-10(14)7-3-4-9(12)8(11)5-7;8-5-3-4(7(10)11)1-2-6(5)9/h5-6,12-14,16,22H,3-4,7-11,15H2,1-2H3,(H,28,33)(H,29,34);3-4,9-10,16H,5-8H2,1-2H3,(H,17,19);4-5,9,15H,1-3,6H2,(H,13,16);3-6H,1-2H3,(H,13,14);1-3H,(H,10,11)/t22-;;9-;;/m0.0../s1
InChIKeyLKMVFBGPNCKHDD-DMBHHBNYSA-N
MW1374.26 g/mol
LogP10.29
Rot. Bonds12

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

3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (PubChem CID 159377529) has the molecular formula C67H79Cl4F2N13O8 and a molecular weight of 1374.26 g/mol. Its IUPAC name is 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.

Molecular Properties

Compound Name3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
PubChem CID159377529
Molecular FormulaC67H79Cl4F2N13O8
Molecular Weight1374.26 g/mol
Exact Mass1371.49
IUPAC Name3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCC(C)NC(=O)c1ccc(F)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCNCC2)c(Cl)c1.O=C(O)c1ccc(F)c(Cl)c1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12
InChIInChI=1S/C25H31ClN6O2.C14H20ClN3O.C11H13N3O2.C10H11ClFNO.C7H4ClFO2/c1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)32-7-3-4-22(32)25(34)29-20;1-10(2)17-14(19)11-3-4-13(12(15)9-11)18-7-5-16-6-8-18;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8;1-6(2)13-10(14)7-3-4-9(12)8(11)5-7;8-5-3-4(7(10)11)1-2-6(5)9/h5-6,12-14,16,22H,3-4,7-11,15H2,1-2H3,(H,28,33)(H,29,34);3-4,9-10,16H,5-8H2,1-2H3,(H,17,19);4-5,9,15H,1-3,6H2,(H,13,16);3-6H,1-2H3,(H,13,14);1-3H,(H,10,11)/t22-;;9-;;/m0.0../s1
InChIKeyLKMVFBGPNCKHDD-DMBHHBNYSA-N
XLogP10.29
TPSA257.04 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001374.26
LogP ≤ 510.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-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-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The IUPAC name of 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (CID 159377529) is 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.
What is the SMILES notation for 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The canonical SMILES for 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is CC(C)NC(=O)c1ccc(F)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCNCC2)c(Cl)c1.O=C(O)c1ccc(F)c(Cl)c1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12.
What is the InChIKey of 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The InChIKey is LKMVFBGPNCKHDD-DMBHHBNYSA-N. The full InChI is InChI=1S/C25H31ClN6O2.C14H20ClN3O.C11H13N3O2.C10H11ClFNO.C7H4ClFO2/c1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)32-7-3-4-22(32)25(34)29-20;1-10(2)17-14(19)11-3-4-13(12(15)9-11)18-7-5-16-6-8-18;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8;1-6(2)13-10(14)7-3-4-9(12)8(11)5-7;8-5-3-4(7(10)11)1-2-6(5)9/h5-6,12-14,16,22H,3-4,7-11,15H2,1-2H3,(H,28,33)(H,29,34);3-4,9-10,16H,5-8H2,1-2H3,(H,17,19);4-5,9,15H,1-3,6H2,(H,13,16);3-6H,1-2H3,(H,13,14);1-3H,(H,10,11)/t22-;;9-;;/m0.0../s1.
What are the key properties of 3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
3-chloro-4-fluorobenzoic acid;3-chloro-4-fluoro-N-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one has a molecular weight of 1374.26 g/mol, XLogP of 10.29, 12 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-propan-2-ylbenzamide;3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-chloro-4-piperazin-1-yl-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is sourced from PubChem (CID 159377529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).