1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea

C12H16N4O3 — CID 25171903

IUPAC1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea
SMILESCNC(=O)N[C@H]1[C@@H]2NC(=O)c3cccn3[C@@H]2C[C@H]1O
InChIInChI=1S/C12H16N4O3/c1-13-12(19)15-10-8(17)5-7-9(10)14-11(18)6-3-2-4-16(6)7/h2-4,7-10,17H,5H2,1H3,(H,14,18)(H2,13,15,19)/t7-,8-,9-,10-/m1/s1
InChIKeyVCHHGERELUHHSJ-ZYUZMQFOSA-N
MW264.29 g/mol
LogP-0.80
Rot. Bonds1

About 1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea

1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea (PubChem CID 25171903) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea
PubChem CID25171903
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea
SMILESCNC(=O)N[C@H]1[C@@H]2NC(=O)c3cccn3[C@@H]2C[C@H]1O
InChIInChI=1S/C12H16N4O3/c1-13-12(19)15-10-8(17)5-7-9(10)14-11(18)6-3-2-4-16(6)7/h2-4,7-10,17H,5H2,1H3,(H,14,18)(H2,13,15,19)/t7-,8-,9-,10-/m1/s1
InChIKeyVCHHGERELUHHSJ-ZYUZMQFOSA-N
XLogP-0.80
TPSA95.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea?
The IUPAC name of 1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea (CID 25171903) is 1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea.
What is the SMILES notation for 1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea?
The canonical SMILES for 1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea is CNC(=O)N[C@H]1[C@@H]2NC(=O)c3cccn3[C@@H]2C[C@H]1O.
What is the InChIKey of 1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea?
The InChIKey is VCHHGERELUHHSJ-ZYUZMQFOSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-13-12(19)15-10-8(17)5-7-9(10)14-11(18)6-3-2-4-16(6)7/h2-4,7-10,17H,5H2,1H3,(H,14,18)(H2,13,15,19)/t7-,8-,9-,10-/m1/s1.
What are the key properties of 1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea?
1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea has a molecular weight of 264.29 g/mol, XLogP of -0.80, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea is sourced from PubChem (CID 25171903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).