10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C22H16N6O2 — CID 19582522

IUPAC10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ncc2c1ncn1nc(-c3ccc(COc4ccc5ccccc5c4)o3)nc21
InChIInChI=1S/C22H16N6O2/c1-27-21-18(11-24-27)22-25-20(26-28(22)13-23-21)19-9-8-17(30-19)12-29-16-7-6-14-4-2-3-5-15(14)10-16/h2-11,13H,12H2,1H3
InChIKeyTVMFRKJURIDIRM-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.00
Rot. Bonds4

About 10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19582522) has the molecular formula C22H16N6O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19582522
Molecular FormulaC22H16N6O2
Molecular Weight396.41 g/mol
Exact Mass396.13
IUPAC Name10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ncc2c1ncn1nc(-c3ccc(COc4ccc5ccccc5c4)o3)nc21
InChIInChI=1S/C22H16N6O2/c1-27-21-18(11-24-27)22-25-20(26-28(22)13-23-21)19-9-8-17(30-19)12-29-16-7-6-14-4-2-3-5-15(14)10-16/h2-11,13H,12H2,1H3
InChIKeyTVMFRKJURIDIRM-UHFFFAOYSA-N
XLogP4.00
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19582522) is 10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cn1ncc2c1ncn1nc(-c3ccc(COc4ccc5ccccc5c4)o3)nc21.
What is the InChIKey of 10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is TVMFRKJURIDIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2/c1-27-21-18(11-24-27)22-25-20(26-28(22)13-23-21)19-9-8-17(30-19)12-29-16-7-6-14-4-2-3-5-15(14)10-16/h2-11,13H,12H2,1H3.
What are the key properties of 10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 396.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19582522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).