18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid

C22H22N2O3 — CID 11631909

IUPAC18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cccnc1-3
InChIInChI=1S/C22H22N2O3/c25-22(26)15-8-9-16-17(13-15)24-11-12-27-18-7-4-10-23-20(18)21(24)19(16)14-5-2-1-3-6-14/h4,7-10,13-14H,1-3,5-6,11-12H2,(H,25,26)
InChIKeyBKETUKSPVWTQGH-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.84
Rot. Bonds2

About 18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid

18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid (PubChem CID 11631909) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid.

Molecular Properties

Compound Name18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid
PubChem CID11631909
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cccnc1-3
InChIInChI=1S/C22H22N2O3/c25-22(26)15-8-9-16-17(13-15)24-11-12-27-18-7-4-10-23-20(18)21(24)19(16)14-5-2-1-3-6-14/h4,7-10,13-14H,1-3,5-6,11-12H2,(H,25,26)
InChIKeyBKETUKSPVWTQGH-UHFFFAOYSA-N
XLogP4.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid?
The IUPAC name of 18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid (CID 11631909) is 18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid.
What is the SMILES notation for 18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid?
The canonical SMILES for 18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cccnc1-3.
What is the InChIKey of 18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid?
The InChIKey is BKETUKSPVWTQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-22(26)15-8-9-16-17(13-15)24-11-12-27-18-7-4-10-23-20(18)21(24)19(16)14-5-2-1-3-6-14/h4,7-10,13-14H,1-3,5-6,11-12H2,(H,25,26).
What are the key properties of 18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid?
18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid is sourced from PubChem (CID 11631909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).