6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene

C33H29FN5O+ — CID 91061839

IUPAC6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene
SMILESFc1ccc(N2CCC=C(CCC3=CC=[N+]=C(c4cc(-c5cccc6[nH]ccc56)cc5[nH]ncc45)O3)CC2)cc1
InChIInChI=1S/C33H28FN5O/c34-24-7-9-25(10-8-24)39-17-2-3-22(14-18-39)6-11-26-12-15-36-33(40-26)29-19-23(20-32-30(29)21-37-38-32)27-4-1-5-31-28(27)13-16-35-31/h1,3-5,7-10,12-13,15-16,19-21,35H,2,6,11,14,17-18H2/p+1
InChIKeyWCMPXSIALRMEQK-UHFFFAOYSA-O
MW530.63 g/mol
LogP6.66
Rot. Bonds6

About 6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene

6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene (PubChem CID 91061839) has the molecular formula C33H29FN5O+ and a molecular weight of 530.63 g/mol. Its IUPAC name is 6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene.

Molecular Properties

Compound Name6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene
PubChem CID91061839
Molecular FormulaC33H29FN5O+
Molecular Weight530.63 g/mol
Exact Mass530.24
IUPAC Name6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene
SMILESFc1ccc(N2CCC=C(CCC3=CC=[N+]=C(c4cc(-c5cccc6[nH]ccc56)cc5[nH]ncc45)O3)CC2)cc1
InChIInChI=1S/C33H28FN5O/c34-24-7-9-25(10-8-24)39-17-2-3-22(14-18-39)6-11-26-12-15-36-33(40-26)29-19-23(20-32-30(29)21-37-38-32)27-4-1-5-31-28(27)13-16-35-31/h1,3-5,7-10,12-13,15-16,19-21,35H,2,6,11,14,17-18H2/p+1
InChIKeyWCMPXSIALRMEQK-UHFFFAOYSA-O
XLogP6.66
TPSA71.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene?
The IUPAC name of 6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene (CID 91061839) is 6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene.
What is the SMILES notation for 6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene?
The canonical SMILES for 6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene is Fc1ccc(N2CCC=C(CCC3=CC=[N+]=C(c4cc(-c5cccc6[nH]ccc56)cc5[nH]ncc45)O3)CC2)cc1.
What is the InChIKey of 6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene?
The InChIKey is WCMPXSIALRMEQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H28FN5O/c34-24-7-9-25(10-8-24)39-17-2-3-22(14-18-39)6-11-26-12-15-36-33(40-26)29-19-23(20-32-30(29)21-37-38-32)27-4-1-5-31-28(27)13-16-35-31/h1,3-5,7-10,12-13,15-16,19-21,35H,2,6,11,14,17-18H2/p+1.
What are the key properties of 6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene?
6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene has a molecular weight of 530.63 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]ethyl]-2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-oxa-3-azoniacyclohexa-2,3,5-triene is sourced from PubChem (CID 91061839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).