4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine

About 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine

4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine (PubChem CID 145318751) has the molecular formula C28H28ClF2N3O3 and a molecular weight of 528.00 g/mol. Its IUPAC name is 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine.

Molecular Properties

Compound Name	4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine
PubChem CID	145318751
Molecular Formula	C28H28ClF2N3O3
Molecular Weight	528.00 g/mol
Exact Mass	527.18
IUPAC Name	4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine
SMILES	CN(C)CC(F)F.COc1nc(Cl)cc2c1C1(O)CCC(c3ccccc3)C1(c1ccc(C#N)cc1)O2
InChI	InChI=1S/C24H19ClN2O3.C4H9F2N/c1-29-22-21-19(13-20(25)27-22)30-24(17-9-7-15(14-26)8-10-17)18(11-12-23(21,24)28)16-5-3-2-4-6-16;1-7(2)3-4(5)6/h2-10,13,18,28H,11-12H2,1H3;4H,3H2,1-2H3
InChIKey	HAPMEQDGMFOUIK-UHFFFAOYSA-N
XLogP	5.48
TPSA	78.61 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.00
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine?

The IUPAC name of 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine (CID 145318751) is 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine.

What is the SMILES notation for 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine?

The canonical SMILES for 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine is CN(C)CC(F)F.COc1nc(Cl)cc2c1C1(O)CCC(c3ccccc3)C1(c1ccc(C#N)cc1)O2.

What is the InChIKey of 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine?

The InChIKey is HAPMEQDGMFOUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3.C4H9F2N/c1-29-22-21-19(13-20(25)27-22)30-24(17-9-7-15(14-26)8-10-17)18(11-12-23(21,24)28)16-5-3-2-4-6-16;1-7(2)3-4(5)6/h2-10,13,18,28H,11-12H2,1H3;4H,3H2,1-2H3.

What are the key properties of 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine?

4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine has a molecular weight of 528.00 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine is sourced from PubChem (CID 145318751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).