(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene

C22H18N2O2 — CID 124677871

IUPAC(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
SMILESO=[N+]([O-])c1cccc([C@@H]2Nc3c(ccc4ccccc34)[C@@H]3C=CC[C@@H]32)c1
InChIInChI=1S/C22H18N2O2/c25-24(26)16-7-3-6-15(13-16)21-19-10-4-9-18(19)20-12-11-14-5-1-2-8-17(14)22(20)23-21/h1-9,11-13,18-19,21,23H,10H2/t18-,19+,21+/m1/s1
InChIKeyDRXABWVRGDLOCX-DYXWJJEUSA-N
MW342.40 g/mol
LogP5.57
Rot. Bonds2

About (11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene

(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene (PubChem CID 124677871) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene.

Molecular Properties

Compound Name(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
PubChem CID124677871
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
SMILESO=[N+]([O-])c1cccc([C@@H]2Nc3c(ccc4ccccc34)[C@@H]3C=CC[C@@H]32)c1
InChIInChI=1S/C22H18N2O2/c25-24(26)16-7-3-6-15(13-16)21-19-10-4-9-18(19)20-12-11-14-5-1-2-8-17(14)22(20)23-21/h1-9,11-13,18-19,21,23H,10H2/t18-,19+,21+/m1/s1
InChIKeyDRXABWVRGDLOCX-DYXWJJEUSA-N
XLogP5.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,9bR)-6-chloro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7115491
6-fluoro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136810
(11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 1131352
(11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 126159831
naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 51423286
(3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6542448
(3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7329857
7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 23937051
(3aS,4R,9bR)-8-chloro-6-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 22193815
(3aR,4S,9bS)-4-naphthalen-1-yl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11899082
(3aS,4S,9bR)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1369481
(3aS,4R,9bS)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322770

Frequently Asked Questions

What is the IUPAC name of (11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
The IUPAC name of (11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene (CID 124677871) is (11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene.
What is the SMILES notation for (11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
The canonical SMILES for (11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene is O=[N+]([O-])c1cccc([C@@H]2Nc3c(ccc4ccccc34)[C@@H]3C=CC[C@@H]32)c1.
What is the InChIKey of (11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
The InChIKey is DRXABWVRGDLOCX-DYXWJJEUSA-N. The full InChI is InChI=1S/C22H18N2O2/c25-24(26)16-7-3-6-15(13-16)21-19-10-4-9-18(19)20-12-11-14-5-1-2-8-17(14)22(20)23-21/h1-9,11-13,18-19,21,23H,10H2/t18-,19+,21+/m1/s1.
What are the key properties of (11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene has a molecular weight of 342.40 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene is sourced from PubChem (CID 124677871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).