7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine

C28H30N2 — CID 146658038

IUPAC7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine
SMILESCC1=NCC2=C(CCC3=C2NC(C)C=C3C2=CC=CCC2)C(C2=CC=CC=CC2)=C1
InChIInChI=1S/C28H30N2/c1-19-16-25(21-10-6-3-4-7-11-21)23-14-15-24-26(22-12-8-5-9-13-22)17-20(2)30-28(24)27(23)18-29-19/h3-8,10,12,16-17,20,30H,9,11,13-15,18H2,1-2H3
InChIKeyPZUOQCBUZWTKDJ-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.37
Rot. Bonds2

About 7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine

7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine (PubChem CID 146658038) has the molecular formula C28H30N2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine.

Molecular Properties

Compound Name7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine
PubChem CID146658038
Molecular FormulaC28H30N2
Molecular Weight394.56 g/mol
Exact Mass394.24
IUPAC Name7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine
SMILESCC1=NCC2=C(CCC3=C2NC(C)C=C3C2=CC=CCC2)C(C2=CC=CC=CC2)=C1
InChIInChI=1S/C28H30N2/c1-19-16-25(21-10-6-3-4-7-11-21)23-14-15-24-26(22-12-8-5-9-13-22)17-20(2)30-28(24)27(23)18-29-19/h3-8,10,12,16-17,20,30H,9,11,13-15,18H2,1-2H3
InChIKeyPZUOQCBUZWTKDJ-UHFFFAOYSA-N
XLogP6.37
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine?
The IUPAC name of 7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine (CID 146658038) is 7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine.
What is the SMILES notation for 7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine?
The canonical SMILES for 7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine is CC1=NCC2=C(CCC3=C2NC(C)C=C3C2=CC=CCC2)C(C2=CC=CC=CC2)=C1.
What is the InChIKey of 7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine?
The InChIKey is PZUOQCBUZWTKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2/c1-19-16-25(21-10-6-3-4-7-11-21)23-14-15-24-26(22-12-8-5-9-13-22)17-20(2)30-28(24)27(23)18-29-19/h3-8,10,12,16-17,20,30H,9,11,13-15,18H2,1-2H3.
What are the key properties of 7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine?
7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine has a molecular weight of 394.56 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohepta-1,3,5-trien-1-yl-4-cyclohexa-1,3-dien-1-yl-2,9-dimethyl-2,5,6,11-tetrahydro-1H-pyrido[3,2-i][2]benzazepine is sourced from PubChem (CID 146658038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).