3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

C69H77Cl4F2N13O8 — CID 158393664

IUPAC3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESO=C(NC1CC1)c1ccc(F)c(Cl)c1.O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)c(Cl)c1.O=C(NC1CC1)c1ccc(N2CCNCC2)c(Cl)c1.O=C(O)c1ccc(F)c(Cl)c1.O=C1Nc2cc(CO)cnc2N2CCCC[C@@H]12
InChIInChI=1S/C26H31ClN6O2.C14H18ClN3O.C12H15N3O2.C10H9ClFNO.C7H4ClFO2/c27-20-14-18(25(34)29-19-5-6-19)4-7-22(20)32-11-9-31(10-12-32)16-17-13-21-24(28-15-17)33-8-2-1-3-23(33)26(35)30-21;15-12-9-10(14(19)17-11-2-3-11)1-4-13(12)18-7-5-16-6-8-18;16-7-8-5-9-11(13-6-8)15-4-2-1-3-10(15)12(17)14-9;11-8-5-6(1-4-9(8)12)10(14)13-7-2-3-7;8-5-3-4(7(10)11)1-2-6(5)9/h4,7,13-15,19,23H,1-3,5-6,8-12,16H2,(H,29,34)(H,30,35);1,4,9,11,16H,2-3,5-8H2,(H,17,19);5-6,10,16H,1-4,7H2,(H,14,17);1,4-5,7H,2-3H2,(H,13,14);1-3H,(H,10,11)/t23-;;10-;;/m0.0../s1
InChIKeyGXGXUDQUQHHHSY-GTCGDWNMSA-N
MW1396.27 g/mol
LogP10.34
Rot. Bonds12

About 3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (PubChem CID 158393664) has the molecular formula C69H77Cl4F2N13O8 and a molecular weight of 1396.27 g/mol. Its IUPAC name is 3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
PubChem CID158393664
Molecular FormulaC69H77Cl4F2N13O8
Molecular Weight1396.27 g/mol
Exact Mass1393.47
IUPAC Name3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESO=C(NC1CC1)c1ccc(F)c(Cl)c1.O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)c(Cl)c1.O=C(NC1CC1)c1ccc(N2CCNCC2)c(Cl)c1.O=C(O)c1ccc(F)c(Cl)c1.O=C1Nc2cc(CO)cnc2N2CCCC[C@@H]12
InChIInChI=1S/C26H31ClN6O2.C14H18ClN3O.C12H15N3O2.C10H9ClFNO.C7H4ClFO2/c27-20-14-18(25(34)29-19-5-6-19)4-7-22(20)32-11-9-31(10-12-32)16-17-13-21-24(28-15-17)33-8-2-1-3-23(33)26(35)30-21;15-12-9-10(14(19)17-11-2-3-11)1-4-13(12)18-7-5-16-6-8-18;16-7-8-5-9-11(13-6-8)15-4-2-1-3-10(15)12(17)14-9;11-8-5-6(1-4-9(8)12)10(14)13-7-2-3-7;8-5-3-4(7(10)11)1-2-6(5)9/h4,7,13-15,19,23H,1-3,5-6,8-12,16H2,(H,29,34)(H,30,35);1,4,9,11,16H,2-3,5-8H2,(H,17,19);5-6,10,16H,1-4,7H2,(H,14,17);1,4-5,7H,2-3H2,(H,13,14);1-3H,(H,10,11)/t23-;;10-;;/m0.0../s1
InChIKeyGXGXUDQUQHHHSY-GTCGDWNMSA-N
XLogP10.34
TPSA257.04 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001396.27
LogP ≤ 510.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The IUPAC name of 3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (CID 158393664) is 3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The canonical SMILES for 3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is O=C(NC1CC1)c1ccc(F)c(Cl)c1.O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)c(Cl)c1.O=C(NC1CC1)c1ccc(N2CCNCC2)c(Cl)c1.O=C(O)c1ccc(F)c(Cl)c1.O=C1Nc2cc(CO)cnc2N2CCCC[C@@H]12.
What is the InChIKey of 3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The InChIKey is GXGXUDQUQHHHSY-GTCGDWNMSA-N. The full InChI is InChI=1S/C26H31ClN6O2.C14H18ClN3O.C12H15N3O2.C10H9ClFNO.C7H4ClFO2/c27-20-14-18(25(34)29-19-5-6-19)4-7-22(20)32-11-9-31(10-12-32)16-17-13-21-24(28-15-17)33-8-2-1-3-23(33)26(35)30-21;15-12-9-10(14(19)17-11-2-3-11)1-4-13(12)18-7-5-16-6-8-18;16-7-8-5-9-11(13-6-8)15-4-2-1-3-10(15)12(17)14-9;11-8-5-6(1-4-9(8)12)10(14)13-7-2-3-7;8-5-3-4(7(10)11)1-2-6(5)9/h4,7,13-15,19,23H,1-3,5-6,8-12,16H2,(H,29,34)(H,30,35);1,4,9,11,16H,2-3,5-8H2,(H,17,19);5-6,10,16H,1-4,7H2,(H,14,17);1,4-5,7H,2-3H2,(H,13,14);1-3H,(H,10,11)/t23-;;10-;;/m0.0../s1.
What are the key properties of 3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one has a molecular weight of 1396.27 g/mol, XLogP of 10.34, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclopropyl-4-fluorobenzamide;3-chloro-N-cyclopropyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-piperazin-1-ylbenzamide;3-chloro-4-fluorobenzoic acid;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 158393664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).