[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

C24H28ClNO3 — CID 130341560

IUPAC[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
SMILESCCCC(=O)OC(C(C)C)N1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIInChI=1S/C24H28ClNO3/c1-4-7-23(27)29-24(15(2)3)26-13-19-17-8-5-6-9-21(17)28-22-11-10-16(25)12-18(22)20(19)14-26/h5-6,8-12,15,19-20,24H,4,7,13-14H2,1-3H3
InChIKeyOMLIRCAKJQOFGP-UHFFFAOYSA-N
MW413.95 g/mol
LogP5.95
Rot. Bonds5

About [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

[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 (PubChem CID 130341560) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID130341560
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name[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
SMILESCCCC(=O)OC(C(C)C)N1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIInChI=1S/C24H28ClNO3/c1-4-7-23(27)29-24(15(2)3)26-13-19-17-8-5-6-9-21(17)28-22-11-10-16(25)12-18(22)20(19)14-26/h5-6,8-12,15,19-20,24H,4,7,13-14H2,1-3H3
InChIKeyOMLIRCAKJQOFGP-UHFFFAOYSA-N
XLogP5.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC(=O)OC(C(C)C)N1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.
What is the InChIKey of [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?
The InChIKey is OMLIRCAKJQOFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO3/c1-4-7-23(27)29-24(15(2)3)26-13-19-17-8-5-6-9-21(17)28-22-11-10-16(25)12-18(22)20(19)14-26/h5-6,8-12,15,19-20,24H,4,7,13-14H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 413.95 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 130341560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).