(17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene

C26H18Cl2N4 — CID 2405697

IUPAC(17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
SMILESCc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccc(Cl)cc1)N1C(=N2)C=Cc2ccccc21
InChIInChI=1S/C26H18Cl2N4/c1-16-24-25(18-6-9-19(27)10-7-18)31-22-5-3-2-4-17(22)8-15-23(31)29-26(24)32(30-16)21-13-11-20(28)12-14-21/h2-15,25H,1H3/t25-/m1/s1
InChIKeyXCKGDMGJBLRMSO-RUZDIDTESA-N
MW457.36 g/mol
LogP7.15
Rot. Bonds2

About (17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene

(17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene (PubChem CID 2405697) has the molecular formula C26H18Cl2N4 and a molecular weight of 457.36 g/mol. Its IUPAC name is (17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene.

Molecular Properties

Compound Name(17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
PubChem CID2405697
Molecular FormulaC26H18Cl2N4
Molecular Weight457.36 g/mol
Exact Mass456.09
IUPAC Name(17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
SMILESCc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccc(Cl)cc1)N1C(=N2)C=Cc2ccccc21
InChIInChI=1S/C26H18Cl2N4/c1-16-24-25(18-6-9-19(27)10-7-18)31-22-5-3-2-4-17(22)8-15-23(31)29-26(24)32(30-16)21-13-11-20(28)12-14-21/h2-15,25H,1H3/t25-/m1/s1
InChIKeyXCKGDMGJBLRMSO-RUZDIDTESA-N
XLogP7.15
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[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)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The IUPAC name of (17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene (CID 2405697) is (17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene.
What is the SMILES notation for (17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The canonical SMILES for (17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene is Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccc(Cl)cc1)N1C(=N2)C=Cc2ccccc21.
What is the InChIKey of (17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The InChIKey is XCKGDMGJBLRMSO-RUZDIDTESA-N. The full InChI is InChI=1S/C26H18Cl2N4/c1-16-24-25(18-6-9-19(27)10-7-18)31-22-5-3-2-4-17(22)8-15-23(31)29-26(24)32(30-16)21-13-11-20(28)12-14-21/h2-15,25H,1H3/t25-/m1/s1.
What are the key properties of (17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
(17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene has a molecular weight of 457.36 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-13,17-bis(4-chlorophenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene is sourced from PubChem (CID 2405697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).