4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile

C31H13F2N5O5 — CID 176771009

IUPAC4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2cc3c4c(ccc5c4c2C(=O)N(c2ccc(F)nc2)C5=O)C(=O)N(c2ccc(F)nc2)C3=O)cc1
InChIInChI=1S/C31H13F2N5O5/c32-23-9-3-16(13-35-23)37-28(39)19-7-8-20-26-25(19)21(30(37)41)11-22(43-18-5-1-15(12-34)2-6-18)27(26)31(42)38(29(20)40)17-4-10-24(33)36-14-17/h1-11,13-14H
InChIKeyCQYCDNHMYSMXKH-UHFFFAOYSA-N
MW573.47 g/mol
LogP5.17
Rot. Bonds4

About 4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile

4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile (PubChem CID 176771009) has the molecular formula C31H13F2N5O5 and a molecular weight of 573.47 g/mol. Its IUPAC name is 4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile
PubChem CID176771009
Molecular FormulaC31H13F2N5O5
Molecular Weight573.47 g/mol
Exact Mass573.09
IUPAC Name4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2cc3c4c(ccc5c4c2C(=O)N(c2ccc(F)nc2)C5=O)C(=O)N(c2ccc(F)nc2)C3=O)cc1
InChIInChI=1S/C31H13F2N5O5/c32-23-9-3-16(13-35-23)37-28(39)19-7-8-20-26-25(19)21(30(37)41)11-22(43-18-5-1-15(12-34)2-6-18)27(26)31(42)38(29(20)40)17-4-10-24(33)36-14-17/h1-11,13-14H
InChIKeyCQYCDNHMYSMXKH-UHFFFAOYSA-N
XLogP5.17
TPSA133.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile?
The IUPAC name of 4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile (CID 176771009) is 4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile is N#Cc1ccc(Oc2cc3c4c(ccc5c4c2C(=O)N(c2ccc(F)nc2)C5=O)C(=O)N(c2ccc(F)nc2)C3=O)cc1.
What is the InChIKey of 4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile?
The InChIKey is CQYCDNHMYSMXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H13F2N5O5/c32-23-9-3-16(13-35-23)37-28(39)19-7-8-20-26-25(19)21(30(37)41)11-22(43-18-5-1-15(12-34)2-6-18)27(26)31(42)38(29(20)40)17-4-10-24(33)36-14-17/h1-11,13-14H.
What are the key properties of 4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile?
4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile has a molecular weight of 573.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6,13-bis(6-fluoro-3-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile is sourced from PubChem (CID 176771009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).