9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene

C24H21ClN4O2 — CID 57392446

IUPAC9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene
SMILESClc1ccc(-c2cc3c(o2)-c2nccn2-c2ccc(N4CCNCC4)cc2OC3)cc1
InChIInChI=1S/C24H21ClN4O2/c25-18-3-1-16(2-4-18)21-13-17-15-30-22-14-19(28-10-7-26-8-11-28)5-6-20(22)29-12-9-27-24(29)23(17)31-21/h1-6,9,12-14,26H,7-8,10-11,15H2
InChIKeyRFJBIIHNLZVSQS-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.75
Rot. Bonds2

About 9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene

9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene (PubChem CID 57392446) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene.

Molecular Properties

Compound Name9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene
PubChem CID57392446
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Name9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene
SMILESClc1ccc(-c2cc3c(o2)-c2nccn2-c2ccc(N4CCNCC4)cc2OC3)cc1
InChIInChI=1S/C24H21ClN4O2/c25-18-3-1-16(2-4-18)21-13-17-15-30-22-14-19(28-10-7-26-8-11-28)5-6-20(22)29-12-9-27-24(29)23(17)31-21/h1-6,9,12-14,26H,7-8,10-11,15H2
InChIKeyRFJBIIHNLZVSQS-UHFFFAOYSA-N
XLogP4.75
TPSA55.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene?
The IUPAC name of 9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene (CID 57392446) is 9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene.
What is the SMILES notation for 9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene?
The canonical SMILES for 9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene is Clc1ccc(-c2cc3c(o2)-c2nccn2-c2ccc(N4CCNCC4)cc2OC3)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene?
The InChIKey is RFJBIIHNLZVSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c25-18-3-1-16(2-4-18)21-13-17-15-30-22-14-19(28-10-7-26-8-11-28)5-6-20(22)29-12-9-27-24(29)23(17)31-21/h1-6,9,12-14,26H,7-8,10-11,15H2.
What are the key properties of 9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene?
9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene has a molecular weight of 432.91 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-16-piperazin-1-yl-8,13-dioxa-2,5-diazatetracyclo[12.4.0.02,6.07,11]octadeca-1(14),3,5,7(11),9,15,17-heptaene is sourced from PubChem (CID 57392446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).