4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine

C23H25N5O3 — CID 7858728

IUPAC4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine
SMILESO=[N+]([O-])c1ccc(N2N=N[C@@H]3CCC/C(=C\c4ccccc4)[C@@]32N2CCOCC2)cc1
InChIInChI=1S/C23H25N5O3/c29-28(30)21-11-9-20(10-12-21)27-23(26-13-15-31-16-14-26)19(7-4-8-22(23)24-25-27)17-18-5-2-1-3-6-18/h1-3,5-6,9-12,17,22H,4,7-8,13-16H2/b19-17+/t22-,23+/m1/s1
InChIKeyPJYHCFFTAYWCEB-WKQLCDHFSA-N
MW419.49 g/mol
LogP4.45
Rot. Bonds4

About 4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine

4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine (PubChem CID 7858728) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine.

Molecular Properties

Compound Name4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine
PubChem CID7858728
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine
SMILESO=[N+]([O-])c1ccc(N2N=N[C@@H]3CCC/C(=C\c4ccccc4)[C@@]32N2CCOCC2)cc1
InChIInChI=1S/C23H25N5O3/c29-28(30)21-11-9-20(10-12-21)27-23(26-13-15-31-16-14-26)19(7-4-8-22(23)24-25-27)17-18-5-2-1-3-6-18/h1-3,5-6,9-12,17,22H,4,7-8,13-16H2/b19-17+/t22-,23+/m1/s1
InChIKeyPJYHCFFTAYWCEB-WKQLCDHFSA-N
XLogP4.45
TPSA83.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine
CID 7859789
4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine
CID 28559507
4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine
CID 98082858
(7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 46859219
4-[1-(4-nitrophenyl)-2,5-diphenyl-4,5-dihydroimidazol-4-yl]morpholine
CID 13117641
5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 3106077
(4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 5290483
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
CID 2872207
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
1-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)-N-(3-nitrophenyl)methanimine
CID 23938920
(Z)-N-morpholin-4-yl-1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methanimine
CID 6162232

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine?
The IUPAC name of 4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine (CID 7858728) is 4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine.
What is the SMILES notation for 4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine?
The canonical SMILES for 4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine is O=[N+]([O-])c1ccc(N2N=N[C@@H]3CCC/C(=C\c4ccccc4)[C@@]32N2CCOCC2)cc1.
What is the InChIKey of 4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine?
The InChIKey is PJYHCFFTAYWCEB-WKQLCDHFSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-28(30)21-11-9-20(10-12-21)27-23(26-13-15-31-16-14-26)19(7-4-8-22(23)24-25-27)17-18-5-2-1-3-6-18/h1-3,5-6,9-12,17,22H,4,7-8,13-16H2/b19-17+/t22-,23+/m1/s1.
What are the key properties of 4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine?
4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine has a molecular weight of 419.49 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine is sourced from PubChem (CID 7858728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).