(2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile

C24H17N3O3 — CID 132563057

IUPAC(2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile
SMILESCOc1ccc([C@@H]2N(N3C(=O)c4ccccc4C3=O)[C@@]2(C#N)c2ccccc2)cc1
InChIInChI=1S/C24H17N3O3/c1-30-18-13-11-16(12-14-18)21-24(15-25,17-7-3-2-4-8-17)27(21)26-22(28)19-9-5-6-10-20(19)23(26)29/h2-14,21H,1H3/t21-,24-,27?/m0/s1
InChIKeyZSVAGDWMGGKXHH-IPAAQCAVSA-N
MW395.42 g/mol
LogP3.68
Rot. Bonds4

About (2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile

(2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile (PubChem CID 132563057) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is (2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile
PubChem CID132563057
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name(2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile
SMILESCOc1ccc([C@@H]2N(N3C(=O)c4ccccc4C3=O)[C@@]2(C#N)c2ccccc2)cc1
InChIInChI=1S/C24H17N3O3/c1-30-18-13-11-16(12-14-18)21-24(15-25,17-7-3-2-4-8-17)27(21)26-22(28)19-9-5-6-10-20(19)23(26)29/h2-14,21H,1H3/t21-,24-,27?/m0/s1
InChIKeyZSVAGDWMGGKXHH-IPAAQCAVSA-N
XLogP3.68
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1-(1,3-dioxoisoindol-2-yl)-2,3-diphenylaziridine-2-carbonitrile
CID 132563056
2-(2,2-dimethyl-3-phenylaziridin-1-yl)isoindole-1,3-dione
CID 13275802
cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile
CID 135020770
(2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine
CID 11544255
(4R)-3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 1217499
1-(4-methoxyphenyl)-4-methylidene-5-oxo-2-phenylpyrrolidine-2-carbonitrile
CID 57328295
2-(4-methoxyphenyl)-2-phenylindene-1,3-dione
CID 10664026
(1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile
CID 101249053
2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione
CID 134927133
2-[(Z)-[2-(4-methoxyphenyl)-2-phenylcyclobutylidene]amino]isoindole-1,3-dione
CID 102146832
3-(4-methoxyphenyl)-1,2,2-trimethylaziridine
CID 162398178
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile?
The IUPAC name of (2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile (CID 132563057) is (2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile.
What is the SMILES notation for (2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile?
The canonical SMILES for (2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile is COc1ccc([C@@H]2N(N3C(=O)c4ccccc4C3=O)[C@@]2(C#N)c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile?
The InChIKey is ZSVAGDWMGGKXHH-IPAAQCAVSA-N. The full InChI is InChI=1S/C24H17N3O3/c1-30-18-13-11-16(12-14-18)21-24(15-25,17-7-3-2-4-8-17)27(21)26-22(28)19-9-5-6-10-20(19)23(26)29/h2-14,21H,1H3/t21-,24-,27?/m0/s1.
What are the key properties of (2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile?
(2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile has a molecular weight of 395.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile is sourced from PubChem (CID 132563057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).