2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine

C31H27N — CID 174511557

IUPAC2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine
SMILESC1=CC=C(C2CC(Cc3ccccc3)C=c3c2ccc2c3=CCc3ccccc3-2)NC=C1
InChIInChI=1S/C31H27N/c1-3-9-22(10-4-1)19-23-20-29-27-15-14-24-11-6-7-12-25(24)26(27)16-17-28(29)30(21-23)31-13-5-2-8-18-32-31/h1-13,15-18,20,23,30,32H,14,19,21H2
InChIKeyKXKPRMBQMAKHSF-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.37
Rot. Bonds3

About 2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine

2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine (PubChem CID 174511557) has the molecular formula C31H27N and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine.

Molecular Properties

Compound Name2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine
PubChem CID174511557
Molecular FormulaC31H27N
Molecular Weight413.56 g/mol
Exact Mass413.21
IUPAC Name2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine
SMILESC1=CC=C(C2CC(Cc3ccccc3)C=c3c2ccc2c3=CCc3ccccc3-2)NC=C1
InChIInChI=1S/C31H27N/c1-3-9-22(10-4-1)19-23-20-29-27-15-14-24-11-6-7-12-25(24)26(27)16-17-28(29)30(21-23)31-13-5-2-8-18-32-31/h1-13,15-18,20,23,30,32H,14,19,21H2
InChIKeyKXKPRMBQMAKHSF-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine?
The IUPAC name of 2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine (CID 174511557) is 2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine.
What is the SMILES notation for 2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine?
The canonical SMILES for 2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine is C1=CC=C(C2CC(Cc3ccccc3)C=c3c2ccc2c3=CCc3ccccc3-2)NC=C1.
What is the InChIKey of 2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine?
The InChIKey is KXKPRMBQMAKHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N/c1-3-9-22(10-4-1)19-23-20-29-27-15-14-24-11-6-7-12-25(24)26(27)16-17-28(29)30(21-23)31-13-5-2-8-18-32-31/h1-13,15-18,20,23,30,32H,14,19,21H2.
What are the key properties of 2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine?
2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine has a molecular weight of 413.56 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine is sourced from PubChem (CID 174511557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).