14-cycloheptyl-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

C24H22N4O3 — CID 71754029

IUPAC14-cycloheptyl-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(C4CCCCCC4)c3[nH]c12
InChIInChI=1S/C24H22N4O3/c29-16-9-10-17-18(12-16)31-22-19(14-6-5-11-25-13-14)20-23(26-21(17)22)28(27-24(20)30)15-7-3-1-2-4-8-15/h5-6,9-13,15,26H,1-4,7-8H2,(H,27,30)
InChIKeyFDQQNMZLNMSKSN-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.87
Rot. Bonds2

About 14-cycloheptyl-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-cycloheptyl-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 71754029) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 14-cycloheptyl-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-cycloheptyl-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 CID71754029
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name14-cycloheptyl-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(C4CCCCCC4)c3[nH]c12
InChIInChI=1S/C24H22N4O3/c29-16-9-10-17-18(12-16)31-22-19(14-6-5-11-25-13-14)20-23(26-21(17)22)28(27-24(20)30)15-7-3-1-2-4-8-15/h5-6,9-13,15,26H,1-4,7-8H2,(H,27,30)
InChIKeyFDQQNMZLNMSKSN-UHFFFAOYSA-N
XLogP4.87
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 14-cycloheptyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-cycloheptyl-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-cycloheptyl-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 71754029) is 14-cycloheptyl-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-cycloheptyl-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-cycloheptyl-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(C4CCCCCC4)c3[nH]c12.
What is the InChIKey of 14-cycloheptyl-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 FDQQNMZLNMSKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c29-16-9-10-17-18(12-16)31-22-19(14-6-5-11-25-13-14)20-23(26-21(17)22)28(27-24(20)30)15-7-3-1-2-4-8-15/h5-6,9-13,15,26H,1-4,7-8H2,(H,27,30).
What are the key properties of 14-cycloheptyl-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-cycloheptyl-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 414.47 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cycloheptyl-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 71754029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).