(1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one

C17H16Cl2N2O — CID 70955707

IUPAC(1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
SMILESCn1c2c(c(=O)n1-c1cc(Cl)ccc1Cl)[C@@H]1CC[C@]23CC13C
InChIInChI=1S/C17H16Cl2N2O/c1-16-8-17(16)6-5-10(16)13-14(17)20(2)21(15(13)22)12-7-9(18)3-4-11(12)19/h3-4,7,10H,5-6,8H2,1-2H3/t10-,16?,17-/m0/s1
InChIKeyZEPJUAWEZPBQJS-QOWIBRAASA-N
MW335.23 g/mol
LogP4.02
Rot. Bonds1

About (1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one

(1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one (PubChem CID 70955707) has the molecular formula C17H16Cl2N2O and a molecular weight of 335.23 g/mol. Its IUPAC name is (1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one.

Molecular Properties

Compound Name(1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
PubChem CID70955707
Molecular FormulaC17H16Cl2N2O
Molecular Weight335.23 g/mol
Exact Mass334.06
IUPAC Name(1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
SMILESCn1c2c(c(=O)n1-c1cc(Cl)ccc1Cl)[C@@H]1CC[C@]23CC13C
InChIInChI=1S/C17H16Cl2N2O/c1-16-8-17(16)6-5-10(16)13-14(17)20(2)21(15(13)22)12-7-9(18)3-4-11(12)19/h3-4,7,10H,5-6,8H2,1-2H3/t10-,16?,17-/m0/s1
InChIKeyZEPJUAWEZPBQJS-QOWIBRAASA-N
XLogP4.02
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
The IUPAC name of (1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one (CID 70955707) is (1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one.
What is the SMILES notation for (1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
The canonical SMILES for (1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one is Cn1c2c(c(=O)n1-c1cc(Cl)ccc1Cl)[C@@H]1CC[C@]23CC13C.
What is the InChIKey of (1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
The InChIKey is ZEPJUAWEZPBQJS-QOWIBRAASA-N. The full InChI is InChI=1S/C17H16Cl2N2O/c1-16-8-17(16)6-5-10(16)13-14(17)20(2)21(15(13)22)12-7-9(18)3-4-11(12)19/h3-4,7,10H,5-6,8H2,1-2H3/t10-,16?,17-/m0/s1.
What are the key properties of (1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
(1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one has a molecular weight of 335.23 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one is sourced from PubChem (CID 70955707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).