1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea

C15H19ClN4O4 — CID 14627705

IUPAC1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)NCCCCl)C1O
InChIInChI=1S/C15H19ClN4O4/c1-15(2)13(21)12(18-14(22)17-5-3-4-16)8-6-9-10(20-24-19-9)7-11(8)23-15/h6-7,12-13,21H,3-5H2,1-2H3,(H2,17,18,22)
InChIKeyDYVABZBYXZOMLD-UHFFFAOYSA-N
MW354.79 g/mol
LogP1.72
Rot. Bonds4

About 1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea

1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea (PubChem CID 14627705) has the molecular formula C15H19ClN4O4 and a molecular weight of 354.79 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea
PubChem CID14627705
Molecular FormulaC15H19ClN4O4
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC Name1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)NCCCCl)C1O
InChIInChI=1S/C15H19ClN4O4/c1-15(2)13(21)12(18-14(22)17-5-3-4-16)8-6-9-10(20-24-19-9)7-11(8)23-15/h6-7,12-13,21H,3-5H2,1-2H3,(H2,17,18,22)
InChIKeyDYVABZBYXZOMLD-UHFFFAOYSA-N
XLogP1.72
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea 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 1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea?
The IUPAC name of 1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea (CID 14627705) is 1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea.
What is the SMILES notation for 1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea?
The canonical SMILES for 1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea is CC1(C)Oc2cc3nonc3cc2C(NC(=O)NCCCCl)C1O.
What is the InChIKey of 1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea?
The InChIKey is DYVABZBYXZOMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O4/c1-15(2)13(21)12(18-14(22)17-5-3-4-16)8-6-9-10(20-24-19-9)7-11(8)23-15/h6-7,12-13,21H,3-5H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea?
1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea has a molecular weight of 354.79 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea is sourced from PubChem (CID 14627705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).