1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine

C25H22N4O — CID 86766555

IUPAC1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ncccc3-4)cc2)CCC1
InChIInChI=1S/C25H22N4O/c26-25(13-5-14-25)19-11-9-17(10-12-19)21-22(18-6-2-1-3-7-18)29-16-30-24-20(23(29)28-21)8-4-15-27-24/h1-4,6-12,15H,5,13-14,16,26H2
InChIKeyLGQONMWQDOJDKI-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.97
Rot. Bonds3

About 1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine

1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine (PubChem CID 86766555) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine
PubChem CID86766555
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ncccc3-4)cc2)CCC1
InChIInChI=1S/C25H22N4O/c26-25(13-5-14-25)19-11-9-17(10-12-19)21-22(18-6-2-1-3-7-18)29-16-30-24-20(23(29)28-21)8-4-15-27-24/h1-4,6-12,15H,5,13-14,16,26H2
InChIKeyLGQONMWQDOJDKI-UHFFFAOYSA-N
XLogP4.97
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine (CID 86766555) is 1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ncccc3-4)cc2)CCC1.
What is the InChIKey of 1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine?
The InChIKey is LGQONMWQDOJDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c26-25(13-5-14-25)19-11-9-17(10-12-19)21-22(18-6-2-1-3-7-18)29-16-30-24-20(23(29)28-21)8-4-15-27-24/h1-4,6-12,15H,5,13-14,16,26H2.
What are the key properties of 1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine?
1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine has a molecular weight of 394.48 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 86766555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).