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

C23H20N4O3 — CID 71754200

IUPAC14-cyclohexyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESO=c1ccc2c(c1)oc1c(-c3cccnc3)c3c(=O)[nH]n(C4CCCCC4)c3[nH]c12
InChIInChI=1S/C23H20N4O3/c28-15-8-9-16-17(11-15)30-21-18(13-5-4-10-24-12-13)19-22(25-20(16)21)27(26-23(19)29)14-6-2-1-3-7-14/h4-5,8-12,14,25H,1-3,6-7H2,(H,26,29)
InChIKeyKDWDMSAYNFPEQO-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.48
Rot. Bonds2

About 14-cyclohexyl-10-pyridin-3-yl-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-pyridin-3-yl-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 71754200) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 14-cyclohexyl-10-pyridin-3-yl-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-pyridin-3-yl-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 CID71754200
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name14-cyclohexyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESO=c1ccc2c(c1)oc1c(-c3cccnc3)c3c(=O)[nH]n(C4CCCCC4)c3[nH]c12
InChIInChI=1S/C23H20N4O3/c28-15-8-9-16-17(11-15)30-21-18(13-5-4-10-24-12-13)19-22(25-20(16)21)27(26-23(19)29)14-6-2-1-3-7-14/h4-5,8-12,14,25H,1-3,6-7H2,(H,26,29)
InChIKeyKDWDMSAYNFPEQO-UHFFFAOYSA-N
XLogP4.48
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 14-cyclohexyl-10-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-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 71754200) is 14-cyclohexyl-10-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-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 O=c1ccc2c(c1)oc1c(-c3cccnc3)c3c(=O)[nH]n(C4CCCCC4)c3[nH]c12.
What is the InChIKey of 14-cyclohexyl-10-pyridin-3-yl-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 KDWDMSAYNFPEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c28-15-8-9-16-17(11-15)30-21-18(13-5-4-10-24-12-13)19-22(25-20(16)21)27(26-23(19)29)14-6-2-1-3-7-14/h4-5,8-12,14,25H,1-3,6-7H2,(H,26,29).
What are the key properties of 14-cyclohexyl-10-pyridin-3-yl-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-pyridin-3-yl-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 400.44 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cyclohexyl-10-pyridin-3-yl-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 71754200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).