2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane

C18H16BrN3O — CID 163760253

IUPAC2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane
SMILESBrc1ccc(N2CCC(n3ncc4ccccc43)C3OC32)cc1
InChIInChI=1S/C18H16BrN3O/c19-13-5-7-14(8-6-13)21-10-9-16(17-18(21)23-17)22-15-4-2-1-3-12(15)11-20-22/h1-8,11,16-18H,9-10H2
InChIKeyLXOYHDWOZHKPPE-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.98
Rot. Bonds2

About 2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane

2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane (PubChem CID 163760253) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane
PubChem CID163760253
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane
SMILESBrc1ccc(N2CCC(n3ncc4ccccc43)C3OC32)cc1
InChIInChI=1S/C18H16BrN3O/c19-13-5-7-14(8-6-13)21-10-9-16(17-18(21)23-17)22-15-4-2-1-3-12(15)11-20-22/h1-8,11,16-18H,9-10H2
InChIKeyLXOYHDWOZHKPPE-UHFFFAOYSA-N
XLogP3.98
TPSA33.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane?
The IUPAC name of 2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane (CID 163760253) is 2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane?
The canonical SMILES for 2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane is Brc1ccc(N2CCC(n3ncc4ccccc43)C3OC32)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane?
The InChIKey is LXOYHDWOZHKPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O/c19-13-5-7-14(8-6-13)21-10-9-16(17-18(21)23-17)22-15-4-2-1-3-12(15)11-20-22/h1-8,11,16-18H,9-10H2.
What are the key properties of 2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane?
2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane has a molecular weight of 370.25 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-indazol-1-yl-7-oxa-2-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 163760253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).