(1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene

C27H24N2O3 — CID 101174849

IUPAC(1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene
SMILESO=[N+]([O-])c1ccc([C@H]2[C@@H]3C=C[C@@H](C3)[C@]34CC(c5ccccc5)=N[C@]23[C@H]2CC=C[C@H]2O4)cc1
InChIInChI=1S/C27H24N2O3/c30-29(31)21-13-10-18(11-14-21)25-19-9-12-20(15-19)26-16-23(17-5-2-1-3-6-17)28-27(25,26)22-7-4-8-24(22)32-26/h1-6,8-14,19-20,22,24-25H,7,15-16H2/t19-,20+,22+,24-,25+,26-,27-/m1/s1
InChIKeyOFCQOTVEZYXMPG-KTLUADKHSA-N
MW424.50 g/mol
LogP5.23
Rot. Bonds3

About (1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene

(1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene (PubChem CID 101174849) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is (1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene.

Molecular Properties

Compound Name(1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene
PubChem CID101174849
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name(1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene
SMILESO=[N+]([O-])c1ccc([C@H]2[C@@H]3C=C[C@@H](C3)[C@]34CC(c5ccccc5)=N[C@]23[C@H]2CC=C[C@H]2O4)cc1
InChIInChI=1S/C27H24N2O3/c30-29(31)21-13-10-18(11-14-21)25-19-9-12-20(15-19)26-16-23(17-5-2-1-3-6-17)28-27(25,26)22-7-4-8-24(22)32-26/h1-6,8-14,19-20,22,24-25H,7,15-16H2/t19-,20+,22+,24-,25+,26-,27-/m1/s1
InChIKeyOFCQOTVEZYXMPG-KTLUADKHSA-N
XLogP5.23
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene?
The IUPAC name of (1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene (CID 101174849) is (1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene.
What is the SMILES notation for (1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene?
The canonical SMILES for (1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene is O=[N+]([O-])c1ccc([C@H]2[C@@H]3C=C[C@@H](C3)[C@]34CC(c5ccccc5)=N[C@]23[C@H]2CC=C[C@H]2O4)cc1.
What is the InChIKey of (1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene?
The InChIKey is OFCQOTVEZYXMPG-KTLUADKHSA-N. The full InChI is InChI=1S/C27H24N2O3/c30-29(31)21-13-10-18(11-14-21)25-19-9-12-20(15-19)26-16-23(17-5-2-1-3-6-17)28-27(25,26)22-7-4-8-24(22)32-26/h1-6,8-14,19-20,22,24-25H,7,15-16H2/t19-,20+,22+,24-,25+,26-,27-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene?
(1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene has a molecular weight of 424.50 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene is sourced from PubChem (CID 101174849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).