(5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane]

C21H21N3O2 — CID 12005632

IUPAC(5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane]
SMILESO=[N+]([O-])c1ccc(C2[C@H]3C(c4ccccc4)=NC4(CCCCC4)N23)cc1
InChIInChI=1S/C21H21N3O2/c25-24(26)17-11-9-16(10-12-17)19-20-18(15-7-3-1-4-8-15)22-21(23(19)20)13-5-2-6-14-21/h1,3-4,7-12,19-20H,2,5-6,13-14H2/t19?,20-,23?/m1/s1
InChIKeyJCCUFLGXQUXPLE-LRZVDXDASA-N
MW347.42 g/mol
LogP4.48
Rot. Bonds3

About (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane]

(5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane] (PubChem CID 12005632) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane].

Molecular Properties

Compound Name(5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane]
PubChem CID12005632
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane]
SMILESO=[N+]([O-])c1ccc(C2[C@H]3C(c4ccccc4)=NC4(CCCCC4)N23)cc1
InChIInChI=1S/C21H21N3O2/c25-24(26)17-11-9-16(10-12-17)19-20-18(15-7-3-1-4-8-15)22-21(23(19)20)13-5-2-6-14-21/h1,3-4,7-12,19-20H,2,5-6,13-14H2/t19?,20-,23?/m1/s1
InChIKeyJCCUFLGXQUXPLE-LRZVDXDASA-N
XLogP4.48
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane]?
The IUPAC name of (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane] (CID 12005632) is (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane].
What is the SMILES notation for (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane]?
The canonical SMILES for (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane] is O=[N+]([O-])c1ccc(C2[C@H]3C(c4ccccc4)=NC4(CCCCC4)N23)cc1.
What is the InChIKey of (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane]?
The InChIKey is JCCUFLGXQUXPLE-LRZVDXDASA-N. The full InChI is InChI=1S/C21H21N3O2/c25-24(26)17-11-9-16(10-12-17)19-20-18(15-7-3-1-4-8-15)22-21(23(19)20)13-5-2-6-14-21/h1,3-4,7-12,19-20H,2,5-6,13-14H2/t19?,20-,23?/m1/s1.
What are the key properties of (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane]?
(5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane] has a molecular weight of 347.42 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclohexane] is sourced from PubChem (CID 12005632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).