9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene

C24H21ClN4O — CID 57395938

IUPAC9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene
SMILESClc1ccc(-c2cc3c(o2)-c2nccn2-c2ccc(N4CCNCC4)cc2C3)cc1
InChIInChI=1S/C24H21ClN4O/c25-19-3-1-16(2-4-19)22-15-18-13-17-14-20(28-10-7-26-8-11-28)5-6-21(17)29-12-9-27-24(29)23(18)30-22/h1-6,9,12,14-15,26H,7-8,10-11,13H2
InChIKeyMEYZYVFRRYUEJP-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.77
Rot. Bonds2

About 9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene

9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene (PubChem CID 57395938) has the molecular formula C24H21ClN4O and a molecular weight of 416.91 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene.

Molecular Properties

Compound Name9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene
PubChem CID57395938
Molecular FormulaC24H21ClN4O
Molecular Weight416.91 g/mol
Exact Mass416.14
IUPAC Name9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene
SMILESClc1ccc(-c2cc3c(o2)-c2nccn2-c2ccc(N4CCNCC4)cc2C3)cc1
InChIInChI=1S/C24H21ClN4O/c25-19-3-1-16(2-4-19)22-15-18-13-17-14-20(28-10-7-26-8-11-28)5-6-21(17)29-12-9-27-24(29)23(18)30-22/h1-6,9,12,14-15,26H,7-8,10-11,13H2
InChIKeyMEYZYVFRRYUEJP-UHFFFAOYSA-N
XLogP4.77
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene 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 9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene?
The IUPAC name of 9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene (CID 57395938) is 9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene.
What is the SMILES notation for 9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene?
The canonical SMILES for 9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene is Clc1ccc(-c2cc3c(o2)-c2nccn2-c2ccc(N4CCNCC4)cc2C3)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene?
The InChIKey is MEYZYVFRRYUEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O/c25-19-3-1-16(2-4-19)22-15-18-13-17-14-20(28-10-7-26-8-11-28)5-6-21(17)29-12-9-27-24(29)23(18)30-22/h1-6,9,12,14-15,26H,7-8,10-11,13H2.
What are the key properties of 9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene?
9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene has a molecular weight of 416.91 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-15-piperazin-1-yl-8-oxa-2,5-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7(11),9,14,16-heptaene is sourced from PubChem (CID 57395938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).