(5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one

C25H18N2O2 — CID 134871906

IUPAC(5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one
SMILESO=C1ON=C[C@]12/C(=C/c1ccccc1)C(c1ccccc1)=N[C@@H]2c1ccccc1
InChIInChI=1S/C25H18N2O2/c28-24-25(17-26-29-24)21(16-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)27-23(25)20-14-8-3-9-15-20/h1-17,23H/b21-16+/t23-,25-/m1/s1
InChIKeyZKQYDZJJCDQUQR-OYQNOOMCSA-N
MW378.43 g/mol
LogP4.84
Rot. Bonds3

About (5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one

(5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one (PubChem CID 134871906) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is (5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one.

Molecular Properties

Compound Name(5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one
PubChem CID134871906
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name(5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one
SMILESO=C1ON=C[C@]12/C(=C/c1ccccc1)C(c1ccccc1)=N[C@@H]2c1ccccc1
InChIInChI=1S/C25H18N2O2/c28-24-25(17-26-29-24)21(16-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)27-23(25)20-14-8-3-9-15-20/h1-17,23H/b21-16+/t23-,25-/m1/s1
InChIKeyZKQYDZJJCDQUQR-OYQNOOMCSA-N
XLogP4.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one?
The IUPAC name of (5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one (CID 134871906) is (5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one.
What is the SMILES notation for (5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one?
The canonical SMILES for (5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one is O=C1ON=C[C@]12/C(=C/c1ccccc1)C(c1ccccc1)=N[C@@H]2c1ccccc1.
What is the InChIKey of (5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one?
The InChIKey is ZKQYDZJJCDQUQR-OYQNOOMCSA-N. The full InChI is InChI=1S/C25H18N2O2/c28-24-25(17-26-29-24)21(16-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)27-23(25)20-14-8-3-9-15-20/h1-17,23H/b21-16+/t23-,25-/m1/s1.
What are the key properties of (5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one?
(5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one has a molecular weight of 378.43 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one is sourced from PubChem (CID 134871906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).