2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide

C36H34ClFN8O3S — CID 171637361

IUPAC2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)cc1)c1nnc(C)n1-2
InChIInChI=1S/C36H34ClFN8O3S/c1-21-22(2)50-36-33(21)34(25-6-8-26(37)9-7-25)40-30(35-42-41-23(3)45(35)36)19-32(47)39-27-10-4-24(5-11-27)20-43-14-16-44(17-15-43)31-13-12-28(46(48)49)18-29(31)38/h4-13,18,30H,14-17,19-20H2,1-3H3,(H,39,47)/t30-/m0/s1
InChIKeyADGWWBCUSCDPNO-PMERELPUSA-N
MW713.24 g/mol
LogP7.20
Rot. Bonds8

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide (PubChem CID 171637361) has the molecular formula C36H34ClFN8O3S and a molecular weight of 713.24 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide
PubChem CID171637361
Molecular FormulaC36H34ClFN8O3S
Molecular Weight713.24 g/mol
Exact Mass712.21
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)cc1)c1nnc(C)n1-2
InChIInChI=1S/C36H34ClFN8O3S/c1-21-22(2)50-36-33(21)34(25-6-8-26(37)9-7-25)40-30(35-42-41-23(3)45(35)36)19-32(47)39-27-10-4-24(5-11-27)20-43-14-16-44(17-15-43)31-13-12-28(46(48)49)18-29(31)38/h4-13,18,30H,14-17,19-20H2,1-3H3,(H,39,47)/t30-/m0/s1
InChIKeyADGWWBCUSCDPNO-PMERELPUSA-N
XLogP7.20
TPSA121.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.24
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide (CID 171637361) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)cc1)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide?
The InChIKey is ADGWWBCUSCDPNO-PMERELPUSA-N. The full InChI is InChI=1S/C36H34ClFN8O3S/c1-21-22(2)50-36-33(21)34(25-6-8-26(37)9-7-25)40-30(35-42-41-23(3)45(35)36)19-32(47)39-27-10-4-24(5-11-27)20-43-14-16-44(17-15-43)31-13-12-28(46(48)49)18-29(31)38/h4-13,18,30H,14-17,19-20H2,1-3H3,(H,39,47)/t30-/m0/s1.
What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide?
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide has a molecular weight of 713.24 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 171637361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).