(1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene

C22H15BrClNO2 — CID 129138477

IUPAC(1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene
SMILESClc1cnc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H]3O[C@@]231
InChIInChI=1S/C22H15BrClNO2/c23-15-8-6-14(7-9-15)21-17(13-4-2-1-3-5-13)11-19-22(21,27-19)20-18(26-21)10-16(24)12-25-20/h1-10,12,17,19H,11H2/t17-,19-,21-,22+/m0/s1
InChIKeyYWHMKCWLVJNDCK-XODARUQUSA-N
MW440.72 g/mol
LogP5.57
Rot. Bonds2

About (1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene

(1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene (PubChem CID 129138477) has the molecular formula C22H15BrClNO2 and a molecular weight of 440.72 g/mol. Its IUPAC name is (1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene
PubChem CID129138477
Molecular FormulaC22H15BrClNO2
Molecular Weight440.72 g/mol
Exact Mass439.00
IUPAC Name(1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene
SMILESClc1cnc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H]3O[C@@]231
InChIInChI=1S/C22H15BrClNO2/c23-15-8-6-14(7-9-15)21-17(13-4-2-1-3-5-13)11-19-22(21,27-19)20-18(26-21)10-16(24)12-25-20/h1-10,12,17,19H,11H2/t17-,19-,21-,22+/m0/s1
InChIKeyYWHMKCWLVJNDCK-XODARUQUSA-N
XLogP5.57
TPSA34.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene (CID 129138477) is (1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene is Clc1cnc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H]3O[C@@]231.
What is the InChIKey of (1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene?
The InChIKey is YWHMKCWLVJNDCK-XODARUQUSA-N. The full InChI is InChI=1S/C22H15BrClNO2/c23-15-8-6-14(7-9-15)21-17(13-4-2-1-3-5-13)11-19-22(21,27-19)20-18(26-21)10-16(24)12-25-20/h1-10,12,17,19H,11H2/t17-,19-,21-,22+/m0/s1.
What are the key properties of (1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene?
(1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene has a molecular weight of 440.72 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,12S)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 129138477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).