2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C23H22N4O2 — CID 18548619

IUPAC2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1ccc(CNCc2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)o1
InChIInChI=1S/C23H22N4O2/c1-15-5-10-18(29-15)14-24-13-16-6-8-17(9-7-16)22-26-20-4-2-3-19-21(20)27(22)12-11-25-23(19)28/h2-10,24H,11-14H2,1H3,(H,25,28)
InChIKeyZSKRMDLARGHVKF-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.64
Rot. Bonds5

About 2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548619) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548619
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1ccc(CNCc2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)o1
InChIInChI=1S/C23H22N4O2/c1-15-5-10-18(29-15)14-24-13-16-6-8-17(9-7-16)22-26-20-4-2-3-19-21(20)27(22)12-11-25-23(19)28/h2-10,24H,11-14H2,1H3,(H,25,28)
InChIKeyZSKRMDLARGHVKF-UHFFFAOYSA-N
XLogP3.64
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548619) is 2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is Cc1ccc(CNCc2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)o1.
What is the InChIKey of 2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is ZSKRMDLARGHVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-15-5-10-18(29-15)14-24-13-16-6-8-17(9-7-16)22-26-20-4-2-3-19-21(20)27(22)12-11-25-23(19)28/h2-10,24H,11-14H2,1H3,(H,25,28).
What are the key properties of 2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 386.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 18548619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).