3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C23H18N2O — CID 12658911

IUPAC3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1C2C(C(c3ccccc3)=NN1c1ccccc1)C2c1ccccc1
InChIInChI=1S/C23H18N2O/c26-23-21-19(16-10-4-1-5-11-16)20(21)22(17-12-6-2-7-13-17)24-25(23)18-14-8-3-9-15-18/h1-15,19-21H
InChIKeyGNAQKOWNSHRXOJ-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.47
Rot. Bonds3

About 3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 12658911) has the molecular formula C23H18N2O and a molecular weight of 338.41 g/mol. Its IUPAC name is 3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID12658911
Molecular FormulaC23H18N2O
Molecular Weight338.41 g/mol
Exact Mass338.14
IUPAC Name3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1C2C(C(c3ccccc3)=NN1c1ccccc1)C2c1ccccc1
InChIInChI=1S/C23H18N2O/c26-23-21-19(16-10-4-1-5-11-16)20(21)22(17-12-6-2-7-13-17)24-25(23)18-14-8-3-9-15-18/h1-15,19-21H
InChIKeyGNAQKOWNSHRXOJ-UHFFFAOYSA-N
XLogP4.47
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 101497153
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CID 98155297
2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione
CID 14546183
4-benzyl-5-(4-methylphenyl)-2-phenyl-4H-pyrazol-3-one
CID 164623482
(4R)-4-(5-bromofuran-2-carbonyl)-2,5-diphenyl-4H-pyrazol-3-one
CID 98168438
(4S)-4-[(1R)-3-oxo-1,3-diphenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 23244344
(4R)-4-[(4-chlorophenyl)methyliminomethyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 11921188
5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione
CID 15323959
2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid
CID 21422813
2-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-phenylacetamide
CID 124527770
(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
CID 1380485
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CID 43835372

Frequently Asked Questions

What is the IUPAC name of 3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of 3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 12658911) is 3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for 3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for 3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is O=C1C2C(C(c3ccccc3)=NN1c1ccccc1)C2c1ccccc1.
What is the InChIKey of 3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is GNAQKOWNSHRXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O/c26-23-21-19(16-10-4-1-5-11-16)20(21)22(17-12-6-2-7-13-17)24-25(23)18-14-8-3-9-15-18/h1-15,19-21H.
What are the key properties of 3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 338.41 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 12658911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).