8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C19H22N4O2 — CID 45106537

IUPAC8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCCCCC1
InChIInChI=1S/C19H22N4O2/c24-17(21-11-3-1-2-4-12-21)9-14-23-18-15(7-5-10-20-18)22-13-6-8-16(22)19(23)25/h5-8,10,13H,1-4,9,11-12,14H2
InChIKeyZBQYUSLBYUJMIW-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.44
Rot. Bonds3

About 8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 45106537) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID45106537
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCCCCC1
InChIInChI=1S/C19H22N4O2/c24-17(21-11-3-1-2-4-12-21)9-14-23-18-15(7-5-10-20-18)22-13-6-8-16(22)19(23)25/h5-8,10,13H,1-4,9,11-12,14H2
InChIKeyZBQYUSLBYUJMIW-UHFFFAOYSA-N
XLogP2.44
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 45106537) is 8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is O=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCCCCC1.
What is the InChIKey of 8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is ZBQYUSLBYUJMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-17(21-11-3-1-2-4-12-21)9-14-23-18-15(7-5-10-20-18)22-13-6-8-16(22)19(23)25/h5-8,10,13H,1-4,9,11-12,14H2.
What are the key properties of 8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 338.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 45106537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).