(11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene

C19H12Cl2N4S — CID 125115239

IUPAC(11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene
SMILESCc1ccc2nc3c(cc2c1)[C@@H](Cl)n1nc(-c2ccc(Cl)cc2)nc1S3
InChIInChI=1S/C19H12Cl2N4S/c1-10-2-7-15-12(8-10)9-14-16(21)25-19(26-18(14)22-15)23-17(24-25)11-3-5-13(20)6-4-11/h2-9,16H,1H3/t16-/m0/s1
InChIKeyXPYYBYYJKBEKNP-INIZCTEOSA-N
MW399.31 g/mol
LogP5.71
Rot. Bonds1

About (11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene

(11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene (PubChem CID 125115239) has the molecular formula C19H12Cl2N4S and a molecular weight of 399.31 g/mol. Its IUPAC name is (11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene.

Molecular Properties

Compound Name(11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene
PubChem CID125115239
Molecular FormulaC19H12Cl2N4S
Molecular Weight399.31 g/mol
Exact Mass398.02
IUPAC Name(11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene
SMILESCc1ccc2nc3c(cc2c1)[C@@H](Cl)n1nc(-c2ccc(Cl)cc2)nc1S3
InChIInChI=1S/C19H12Cl2N4S/c1-10-2-7-15-12(8-10)9-14-16(21)25-19(26-18(14)22-15)23-17(24-25)11-3-5-13(20)6-4-11/h2-9,16H,1H3/t16-/m0/s1
InChIKeyXPYYBYYJKBEKNP-INIZCTEOSA-N
XLogP5.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.31
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene?
The IUPAC name of (11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene (CID 125115239) is (11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene.
What is the SMILES notation for (11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene?
The canonical SMILES for (11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene is Cc1ccc2nc3c(cc2c1)[C@@H](Cl)n1nc(-c2ccc(Cl)cc2)nc1S3.
What is the InChIKey of (11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene?
The InChIKey is XPYYBYYJKBEKNP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H12Cl2N4S/c1-10-2-7-15-12(8-10)9-14-16(21)25-19(26-18(14)22-15)23-17(24-25)11-3-5-13(20)6-4-11/h2-9,16H,1H3/t16-/m0/s1.
What are the key properties of (11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene?
(11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene has a molecular weight of 399.31 g/mol, XLogP of 5.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene is sourced from PubChem (CID 125115239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).