1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea

C27H20N6O3 — CID 159224958

IUPAC1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea
SMILES[C-]#[N+]c1ccc(NC(=O)N=C2N(c3ccc([N+]#[C-])cc3)C(=O)N(c3ccc(C)cc3)C23COC3)cc1
InChIInChI=1S/C27H20N6O3/c1-18-4-12-23(13-5-18)33-26(35)32(22-14-10-20(29-3)11-15-22)24(27(33)16-36-17-27)31-25(34)30-21-8-6-19(28-2)7-9-21/h4-15H,16-17H2,1H3,(H,30,34)
InChIKeyFRYZSAZDRWGDTA-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.94
Rot. Bonds3

About 1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea

1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea (PubChem CID 159224958) has the molecular formula C27H20N6O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea.

Molecular Properties

Compound Name1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea
PubChem CID159224958
Molecular FormulaC27H20N6O3
Molecular Weight476.50 g/mol
Exact Mass476.16
IUPAC Name1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea
SMILES[C-]#[N+]c1ccc(NC(=O)N=C2N(c3ccc([N+]#[C-])cc3)C(=O)N(c3ccc(C)cc3)C23COC3)cc1
InChIInChI=1S/C27H20N6O3/c1-18-4-12-23(13-5-18)33-26(35)32(22-14-10-20(29-3)11-15-22)24(27(33)16-36-17-27)31-25(34)30-21-8-6-19(28-2)7-9-21/h4-15H,16-17H2,1H3,(H,30,34)
InChIKeyFRYZSAZDRWGDTA-UHFFFAOYSA-N
XLogP5.94
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea?
The IUPAC name of 1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea (CID 159224958) is 1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea.
What is the SMILES notation for 1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea?
The canonical SMILES for 1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea is [C-]#[N+]c1ccc(NC(=O)N=C2N(c3ccc([N+]#[C-])cc3)C(=O)N(c3ccc(C)cc3)C23COC3)cc1.
What is the InChIKey of 1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea?
The InChIKey is FRYZSAZDRWGDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O3/c1-18-4-12-23(13-5-18)33-26(35)32(22-14-10-20(29-3)11-15-22)24(27(33)16-36-17-27)31-25(34)30-21-8-6-19(28-2)7-9-21/h4-15H,16-17H2,1H3,(H,30,34).
What are the key properties of 1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea?
1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea has a molecular weight of 476.50 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanophenyl)-3-[7-(4-isocyanophenyl)-5-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]urea is sourced from PubChem (CID 159224958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).