Unii-O3pen5V8WL

C14H14N4O — CID 453331

IUPAC2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
SMILESCCN1C2=C(C=CC=N2)C(=O)NC3=C(C=CN=C31)C
InChIInChI=1S/C14H14N4O/c1-3-18-12-10(5-4-7-15-12)14(19)17-11-9(2)6-8-16-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyHDVZWQWXAQRFKJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.80
Rot. Bonds1

About Unii-O3pen5V8WL

Unii-O3pen5V8WL (PubChem CID 453331) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one.

Molecular Properties

Compound NameUnii-O3pen5V8WL
PubChem CID453331
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
SMILESCCN1C2=C(C=CC=N2)C(=O)NC3=C(C=CN=C31)C
InChIInChI=1S/C14H14N4O/c1-3-18-12-10(5-4-7-15-12)14(19)17-11-9(2)6-8-16-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyHDVZWQWXAQRFKJ-UHFFFAOYSA-N
XLogP1.80
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity348

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Unii-O3pen5V8WL?
The IUPAC name of Unii-O3pen5V8WL (CID 453331) is 2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one.
What is the SMILES notation for Unii-O3pen5V8WL?
The canonical SMILES for Unii-O3pen5V8WL is CCN1C2=C(C=CC=N2)C(=O)NC3=C(C=CN=C31)C.
What is the InChIKey of Unii-O3pen5V8WL?
The InChIKey is HDVZWQWXAQRFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-3-18-12-10(5-4-7-15-12)14(19)17-11-9(2)6-8-16-13(11)18/h4-8H,3H2,1-2H3,(H,17,19).
What are the key properties of Unii-O3pen5V8WL?
Unii-O3pen5V8WL has a molecular weight of 254.29 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Unii-O3pen5V8WL is sourced from PubChem (CID 453331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).