6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol

C24H19BrClNO2 — CID 129180100

IUPAC6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol
SMILESOC12CC3(CC3)C(c3ccccc3)C1(c1ccc(Br)cc1)Oc1cc(Cl)cnc12
InChIInChI=1S/C24H19BrClNO2/c25-17-8-6-16(7-9-17)24-20(15-4-2-1-3-5-15)22(10-11-22)14-23(24,28)21-19(29-24)12-18(26)13-27-21/h1-9,12-13,20,28H,10-11,14H2
InChIKeyGCJAKCCWLBNTMR-UHFFFAOYSA-N
MW468.78 g/mol
LogP5.94
Rot. Bonds2

About 6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol

6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol (PubChem CID 129180100) has the molecular formula C24H19BrClNO2 and a molecular weight of 468.78 g/mol. Its IUPAC name is 6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol.

Molecular Properties

Compound Name6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol
PubChem CID129180100
Molecular FormulaC24H19BrClNO2
Molecular Weight468.78 g/mol
Exact Mass467.03
IUPAC Name6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol
SMILESOC12CC3(CC3)C(c3ccccc3)C1(c1ccc(Br)cc1)Oc1cc(Cl)cnc12
InChIInChI=1S/C24H19BrClNO2/c25-17-8-6-16(7-9-17)24-20(15-4-2-1-3-5-15)22(10-11-22)14-23(24,28)21-19(29-24)12-18(26)13-27-21/h1-9,12-13,20,28H,10-11,14H2
InChIKeyGCJAKCCWLBNTMR-UHFFFAOYSA-N
XLogP5.94
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol?
The IUPAC name of 6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol (CID 129180100) is 6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol.
What is the SMILES notation for 6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol?
The canonical SMILES for 6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol is OC12CC3(CC3)C(c3ccccc3)C1(c1ccc(Br)cc1)Oc1cc(Cl)cnc12.
What is the InChIKey of 6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol?
The InChIKey is GCJAKCCWLBNTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClNO2/c25-17-8-6-16(7-9-17)24-20(15-4-2-1-3-5-15)22(10-11-22)14-23(24,28)21-19(29-24)12-18(26)13-27-21/h1-9,12-13,20,28H,10-11,14H2.
What are the key properties of 6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol?
6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol has a molecular weight of 468.78 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-10-chloro-5-phenylspiro[7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,1'-cyclopropane]-2-ol is sourced from PubChem (CID 129180100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).