6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione

C18H20N4O2 — CID 14403678

IUPAC6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione
SMILESCC(C)N1C(=O)C2Cc3c(ncn3Cc3ccccc3)CN2C1=O
InChIInChI=1S/C18H20N4O2/c1-12(2)22-17(23)16-8-15-14(10-21(16)18(22)24)19-11-20(15)9-13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3
InChIKeyBLYJQIAHAZZMAG-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.03
Rot. Bonds3

About 6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione

6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione (PubChem CID 14403678) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione.

Molecular Properties

Compound Name6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione
PubChem CID14403678
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione
SMILESCC(C)N1C(=O)C2Cc3c(ncn3Cc3ccccc3)CN2C1=O
InChIInChI=1S/C18H20N4O2/c1-12(2)22-17(23)16-8-15-14(10-21(16)18(22)24)19-11-20(15)9-13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3
InChIKeyBLYJQIAHAZZMAG-UHFFFAOYSA-N
XLogP2.03
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione?
The IUPAC name of 6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione (CID 14403678) is 6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione.
What is the SMILES notation for 6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione?
The canonical SMILES for 6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione is CC(C)N1C(=O)C2Cc3c(ncn3Cc3ccccc3)CN2C1=O.
What is the InChIKey of 6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione?
The InChIKey is BLYJQIAHAZZMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12(2)22-17(23)16-8-15-14(10-21(16)18(22)24)19-11-20(15)9-13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3.
What are the key properties of 6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione?
6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione has a molecular weight of 324.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione is sourced from PubChem (CID 14403678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).