6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

C31H16F2N4O5 — CID 176771077

IUPAC6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESCc1cccc(Oc2cc3c4c(ccc5c4c2C(=O)N(c2cncc(F)c2)C5=O)C(=O)N(c2cncc(F)c2)C3=O)c1
InChIInChI=1S/C31H16F2N4O5/c1-15-3-2-4-20(7-15)42-24-10-23-25-21(28(38)36(30(23)40)18-8-16(32)11-34-13-18)5-6-22-26(25)27(24)31(41)37(29(22)39)19-9-17(33)12-35-14-19/h2-14H,1H3
InChIKeyRTYGGEWJRKXSRC-UHFFFAOYSA-N
MW562.49 g/mol
LogP5.61
Rot. Bonds4

About 6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (PubChem CID 176771077) has the molecular formula C31H16F2N4O5 and a molecular weight of 562.49 g/mol. Its IUPAC name is 6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
PubChem CID176771077
Molecular FormulaC31H16F2N4O5
Molecular Weight562.49 g/mol
Exact Mass562.11
IUPAC Name6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESCc1cccc(Oc2cc3c4c(ccc5c4c2C(=O)N(c2cncc(F)c2)C5=O)C(=O)N(c2cncc(F)c2)C3=O)c1
InChIInChI=1S/C31H16F2N4O5/c1-15-3-2-4-20(7-15)42-24-10-23-25-21(28(38)36(30(23)40)18-8-16(32)11-34-13-18)5-6-22-26(25)27(24)31(41)37(29(22)39)19-9-17(33)12-35-14-19/h2-14H,1H3
InChIKeyRTYGGEWJRKXSRC-UHFFFAOYSA-N
XLogP5.61
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (CID 176771077) is 6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is Cc1cccc(Oc2cc3c4c(ccc5c4c2C(=O)N(c2cncc(F)c2)C5=O)C(=O)N(c2cncc(F)c2)C3=O)c1.
What is the InChIKey of 6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The InChIKey is RTYGGEWJRKXSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F2N4O5/c1-15-3-2-4-20(7-15)42-24-10-23-25-21(28(38)36(30(23)40)18-8-16(32)11-34-13-18)5-6-22-26(25)27(24)31(41)37(29(22)39)19-9-17(33)12-35-14-19/h2-14H,1H3.
What are the key properties of 6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone has a molecular weight of 562.49 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(5-fluoro-3-pyridinyl)-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 176771077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).