14-cycloheptyl-6-hydroxy-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

C23H27N3O4 — CID 71754621

IUPAC14-cycloheptyl-6-hydroxy-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)Cc1c2oc3c(O)c(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCCC1
InChIInChI=1S/C23H27N3O4/c1-12(2)11-15-17-22(26(25-23(17)29)13-7-5-3-4-6-8-13)24-18-14-9-10-16(27)19(28)21(14)30-20(15)18/h9-10,12-13,24,28H,3-8,11H2,1-2H3,(H,25,29)
InChIKeyBWJTWWCUSDBZEM-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.72
Rot. Bonds3

About 14-cycloheptyl-6-hydroxy-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-cycloheptyl-6-hydroxy-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 71754621) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 14-cycloheptyl-6-hydroxy-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-cycloheptyl-6-hydroxy-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 CID71754621
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name14-cycloheptyl-6-hydroxy-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)Cc1c2oc3c(O)c(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCCC1
InChIInChI=1S/C23H27N3O4/c1-12(2)11-15-17-22(26(25-23(17)29)13-7-5-3-4-6-8-13)24-18-14-9-10-16(27)19(28)21(14)30-20(15)18/h9-10,12-13,24,28H,3-8,11H2,1-2H3,(H,25,29)
InChIKeyBWJTWWCUSDBZEM-UHFFFAOYSA-N
XLogP4.72
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 14-cycloheptyl-6-hydroxy-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-cycloheptyl-6-hydroxy-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 71754621) is 14-cycloheptyl-6-hydroxy-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-cycloheptyl-6-hydroxy-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-cycloheptyl-6-hydroxy-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)Cc1c2oc3c(O)c(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCCC1.
What is the InChIKey of 14-cycloheptyl-6-hydroxy-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 BWJTWWCUSDBZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-12(2)11-15-17-22(26(25-23(17)29)13-7-5-3-4-6-8-13)24-18-14-9-10-16(27)19(28)21(14)30-20(15)18/h9-10,12-13,24,28H,3-8,11H2,1-2H3,(H,25,29).
What are the key properties of 14-cycloheptyl-6-hydroxy-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-cycloheptyl-6-hydroxy-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 409.49 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cycloheptyl-6-hydroxy-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 71754621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).