(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate

C23H26ClNO3 — CID 130341470

IUPAC(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate
SMILESCCCCCC(=O)OCN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIInChI=1S/C23H26ClNO3/c1-2-3-4-9-23(26)27-15-25-13-19-17-7-5-6-8-21(17)28-22-11-10-16(24)12-18(22)20(19)14-25/h5-8,10-12,19-20H,2-4,9,13-15H2,1H3
InChIKeyJDCMWTWCMBKZTN-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.71
Rot. Bonds6

About (9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate

(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate (PubChem CID 130341470) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is (9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate.

Molecular Properties

Compound Name(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate
PubChem CID130341470
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate
SMILESCCCCCC(=O)OCN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIInChI=1S/C23H26ClNO3/c1-2-3-4-9-23(26)27-15-25-13-19-17-7-5-6-8-21(17)28-22-11-10-16(24)12-18(22)20(19)14-25/h5-8,10-12,19-20H,2-4,9,13-15H2,1H3
InChIKeyJDCMWTWCMBKZTN-UHFFFAOYSA-N
XLogP5.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate with MolForge

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

Launch Full Analysis

Related Compounds

(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl 2-methyl-2-phenylpropanoate
CID 130342009
2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid
CID 130341729
[1-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)-2-methylpropyl] butanoate
CID 130341560
9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 78077098
(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide
CID 53261282
[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methyl 2,2-dimethyltetradecanoate
CID 53261268
[(2R,6R)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methyl 2,2-dimethyltetradecanoate
CID 53261424
(2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride
CID 163335309
(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl pentan-3-yl carbonate
CID 53261279
[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol
CID 58356879
(2S,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 44568616
ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate
CID 19004096

Frequently Asked Questions

What is the IUPAC name of (9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate?
The IUPAC name of (9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate (CID 130341470) is (9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate.
What is the SMILES notation for (9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate?
The canonical SMILES for (9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate is CCCCCC(=O)OCN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.
What is the InChIKey of (9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate?
The InChIKey is JDCMWTWCMBKZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-2-3-4-9-23(26)27-15-25-13-19-17-7-5-6-8-21(17)28-22-11-10-16(24)12-18(22)20(19)14-25/h5-8,10-12,19-20H,2-4,9,13-15H2,1H3.
What are the key properties of (9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate?
(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate has a molecular weight of 399.92 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate is sourced from PubChem (CID 130341470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).