14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C22H25N3O3 — CID 71754036

IUPAC14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCC(C)Cc1c2oc3cc(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCC1
InChIInChI=1S/C22H25N3O3/c1-12(2)10-16-18-21(25(24-22(18)27)13-6-4-3-5-7-13)23-19-15-9-8-14(26)11-17(15)28-20(16)19/h8-9,11-13,23H,3-7,10H2,1-2H3,(H,24,27)
InChIKeyBEPJTPYJWCVXHJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.62
Rot. Bonds3

About 14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (PubChem CID 71754036) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

Molecular Properties

Compound Name14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
PubChem CID71754036
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCC(C)Cc1c2oc3cc(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCC1
InChIInChI=1S/C22H25N3O3/c1-12(2)10-16-18-21(25(24-22(18)27)13-6-4-3-5-7-13)23-19-15-9-8-14(26)11-17(15)28-20(16)19/h8-9,11-13,23H,3-7,10H2,1-2H3,(H,24,27)
InChIKeyBEPJTPYJWCVXHJ-UHFFFAOYSA-N
XLogP4.62
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The IUPAC name of 14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (CID 71754036) is 14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.
What is the SMILES notation for 14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The canonical SMILES for 14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is CC(C)Cc1c2oc3cc(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCC1.
What is the InChIKey of 14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The InChIKey is BEPJTPYJWCVXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-12(2)10-16-18-21(25(24-22(18)27)13-6-4-3-5-7-13)23-19-15-9-8-14(26)11-17(15)28-20(16)19/h8-9,11-13,23H,3-7,10H2,1-2H3,(H,24,27).
What are the key properties of 14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione has a molecular weight of 379.46 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is sourced from PubChem (CID 71754036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).