(17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene

C35H28ClFN8O2 — CID 97354234

IUPAC(17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21
InChIInChI=1S/C35H28ClFN8O2/c1-22-31-32(23-11-16-27(36)30(21-23)45(46)47)43-29-10-6-5-9-28(29)38-34(35(43)39-33(31)44(40-22)26-7-3-2-4-8-26)42-19-17-41(18-20-42)25-14-12-24(37)13-15-25/h2-16,21,32H,17-20H2,1H3/t32-/m1/s1
InChIKeyURYRAAZOMGDRHD-JGCGQSQUSA-N
MW647.11 g/mol
LogP7.39
Rot. Bonds4

About (17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene

(17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene (PubChem CID 97354234) has the molecular formula C35H28ClFN8O2 and a molecular weight of 647.11 g/mol. Its IUPAC name is (17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene.

Molecular Properties

Compound Name(17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
PubChem CID97354234
Molecular FormulaC35H28ClFN8O2
Molecular Weight647.11 g/mol
Exact Mass646.20
IUPAC Name(17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21
InChIInChI=1S/C35H28ClFN8O2/c1-22-31-32(23-11-16-27(36)30(21-23)45(46)47)43-29-10-6-5-9-28(29)38-34(35(43)39-33(31)44(40-22)26-7-3-2-4-8-26)42-19-17-41(18-20-42)25-14-12-24(37)13-15-25/h2-16,21,32H,17-20H2,1H3/t32-/m1/s1
InChIKeyURYRAAZOMGDRHD-JGCGQSQUSA-N
XLogP7.39
TPSA95.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.11
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The IUPAC name of (17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene (CID 97354234) is (17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene.
What is the SMILES notation for (17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The canonical SMILES for (17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene is Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21.
What is the InChIKey of (17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The InChIKey is URYRAAZOMGDRHD-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H28ClFN8O2/c1-22-31-32(23-11-16-27(36)30(21-23)45(46)47)43-29-10-6-5-9-28(29)38-34(35(43)39-33(31)44(40-22)26-7-3-2-4-8-26)42-19-17-41(18-20-42)25-14-12-24(37)13-15-25/h2-16,21,32H,17-20H2,1H3/t32-/m1/s1.
What are the key properties of (17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
(17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene has a molecular weight of 647.11 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-(4-chloro-3-nitrophenyl)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene is sourced from PubChem (CID 97354234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).