(14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione

C26H28Br2N2O2 — CID 16758885

IUPAC(14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
SMILESCC1CCC2C(=O)N3C(CCC(C)[C@@H]3c3ccc(Br)cc3)C(=O)N2C1c1ccc(Br)cc1
InChIInChI=1S/C26H28Br2N2O2/c1-15-3-13-21-26(32)30-22(14-4-16(2)24(30)18-7-11-20(28)12-8-18)25(31)29(21)23(15)17-5-9-19(27)10-6-17/h5-12,15-16,21-24H,3-4,13-14H2,1-2H3/t15?,16?,21?,22?,23-,24?/m1/s1
InChIKeyWFMZEOAASVEOPI-SPSPGWCGSA-N
MW560.33 g/mol
LogP6.26
Rot. Bonds2

About (14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione

(14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione (PubChem CID 16758885) has the molecular formula C26H28Br2N2O2 and a molecular weight of 560.33 g/mol. Its IUPAC name is (14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione.

Molecular Properties

Compound Name(14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
PubChem CID16758885
Molecular FormulaC26H28Br2N2O2
Molecular Weight560.33 g/mol
Exact Mass558.05
IUPAC Name(14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
SMILESCC1CCC2C(=O)N3C(CCC(C)[C@@H]3c3ccc(Br)cc3)C(=O)N2C1c1ccc(Br)cc1
InChIInChI=1S/C26H28Br2N2O2/c1-15-3-13-21-26(32)30-22(14-4-16(2)24(30)18-7-11-20(28)12-8-18)25(31)29(21)23(15)17-5-9-19(27)10-6-17/h5-12,15-16,21-24H,3-4,13-14H2,1-2H3/t15?,16?,21?,22?,23-,24?/m1/s1
InChIKeyWFMZEOAASVEOPI-SPSPGWCGSA-N
XLogP6.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.33
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione?
The IUPAC name of (14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione (CID 16758885) is (14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione.
What is the SMILES notation for (14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione?
The canonical SMILES for (14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione is CC1CCC2C(=O)N3C(CCC(C)[C@@H]3c3ccc(Br)cc3)C(=O)N2C1c1ccc(Br)cc1.
What is the InChIKey of (14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione?
The InChIKey is WFMZEOAASVEOPI-SPSPGWCGSA-N. The full InChI is InChI=1S/C26H28Br2N2O2/c1-15-3-13-21-26(32)30-22(14-4-16(2)24(30)18-7-11-20(28)12-8-18)25(31)29(21)23(15)17-5-9-19(27)10-6-17/h5-12,15-16,21-24H,3-4,13-14H2,1-2H3/t15?,16?,21?,22?,23-,24?/m1/s1.
What are the key properties of (14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione?
(14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione has a molecular weight of 560.33 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione is sourced from PubChem (CID 16758885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).