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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Related Compounds

1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile
CID 159644028
7-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-2-oxa-5,7-diazaspiro[3.4]octane-6,8-dione
CID 161228217
(4E)-N,3-bis(4-methylphenyl)-4-[(4-methylphenyl)carbamoylimino]-5-[[(5E)-1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoyl]-5-[(4-methylphenyl)carbamoylimino]-2-oxoimidazolidin-4-yl]trisulfanyl]-2-oxoimidazolidine-1-carboxamide
CID 22834991
1-(4-methylphenyl)-3-(4-oxo-5-propan-2-yl-1,3-oxazolidin-2-ylidene)urea
CID 135544737
cobalt;pentakis(1-isocyano-4-methylbenzene)
CID 6396157
N,4-bis(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113187
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea
CID 7446709
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
1-(4-methylphenyl)-3-[2-(4-methylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]urea
CID 3759076
1-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 66491172
2,4,5-trimethyl-N-(4-methylphenyl)furan-3-carboxamide
CID 26719687

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).