(2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile

C37H29N3O2 — CID 12966697

IUPAC(2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile
SMILESCOc1cc2c(cc1OC)C1=C[C@H](c3ccc(C)cc3)C3(C(C#N)=C(C#N)N1CC2)c1ccccc1-c1ccccc13
InChIInChI=1S/C37H29N3O2/c1-23-12-14-24(15-13-23)31-20-33-28-19-36(42-3)35(41-2)18-25(28)16-17-40(33)34(22-39)32(21-38)37(31)29-10-6-4-8-26(29)27-9-5-7-11-30(27)37/h4-15,18-20,31H,16-17H2,1-3H3/t31-/m1/s1
InChIKeyAFDUQKGLUZDPPJ-WJOKGBTCSA-N
MW547.66 g/mol
LogP7.28
Rot. Bonds3

About (2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile

(2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile (PubChem CID 12966697) has the molecular formula C37H29N3O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is (2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile.

Molecular Properties

Compound Name(2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile
PubChem CID12966697
Molecular FormulaC37H29N3O2
Molecular Weight547.66 g/mol
Exact Mass547.23
IUPAC Name(2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile
SMILESCOc1cc2c(cc1OC)C1=C[C@H](c3ccc(C)cc3)C3(C(C#N)=C(C#N)N1CC2)c1ccccc1-c1ccccc13
InChIInChI=1S/C37H29N3O2/c1-23-12-14-24(15-13-23)31-20-33-28-19-36(42-3)35(41-2)18-25(28)16-17-40(33)34(22-39)32(21-38)37(31)29-10-6-4-8-26(29)27-9-5-7-11-30(27)37/h4-15,18-20,31H,16-17H2,1-3H3/t31-/m1/s1
InChIKeyAFDUQKGLUZDPPJ-WJOKGBTCSA-N
XLogP7.28
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile?
The IUPAC name of (2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile (CID 12966697) is (2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile.
What is the SMILES notation for (2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile?
The canonical SMILES for (2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile is COc1cc2c(cc1OC)C1=C[C@H](c3ccc(C)cc3)C3(C(C#N)=C(C#N)N1CC2)c1ccccc1-c1ccccc13.
What is the InChIKey of (2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile?
The InChIKey is AFDUQKGLUZDPPJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H29N3O2/c1-23-12-14-24(15-13-23)31-20-33-28-19-36(42-3)35(41-2)18-25(28)16-17-40(33)34(22-39)32(21-38)37(31)29-10-6-4-8-26(29)27-9-5-7-11-30(27)37/h4-15,18-20,31H,16-17H2,1-3H3/t31-/m1/s1.
What are the key properties of (2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile?
(2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile has a molecular weight of 547.66 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarbonitrile is sourced from PubChem (CID 12966697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).