2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone

C28H39N3O — CID 2829169

IUPAC2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone
SMILESO=C(CN1CCCCCC1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCCC31
InChIInChI=1S/C28H39N3O/c32-27(20-29-15-6-1-2-7-16-29)30-17-18-31-25-14-13-22(21-9-4-3-5-10-21)19-24(25)23-11-8-12-26(30)28(23)31/h13-14,19,21,26H,1-12,15-18,20H2
InChIKeyUREVDDNGVVTZGZ-UHFFFAOYSA-N
MW433.64 g/mol
LogP5.78
Rot. Bonds3

About 2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone

2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone (PubChem CID 2829169) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone
PubChem CID2829169
Molecular FormulaC28H39N3O
Molecular Weight433.64 g/mol
Exact Mass433.31
IUPAC Name2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone
SMILESO=C(CN1CCCCCC1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCCC31
InChIInChI=1S/C28H39N3O/c32-27(20-29-15-6-1-2-7-16-29)30-17-18-31-25-14-13-22(21-9-4-3-5-10-21)19-24(25)23-11-8-12-26(30)28(23)31/h13-14,19,21,26H,1-12,15-18,20H2
InChIKeyUREVDDNGVVTZGZ-UHFFFAOYSA-N
XLogP5.78
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone (CID 2829169) is 2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone is O=C(CN1CCCCCC1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCCC31.
What is the InChIKey of 2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone?
The InChIKey is UREVDDNGVVTZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O/c32-27(20-29-15-6-1-2-7-16-29)30-17-18-31-25-14-13-22(21-9-4-3-5-10-21)19-24(25)23-11-8-12-26(30)28(23)31/h13-14,19,21,26H,1-12,15-18,20H2.
What are the key properties of 2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone?
2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone has a molecular weight of 433.64 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone is sourced from PubChem (CID 2829169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).