(13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile

C25H24ClFN4O — CID 70965542

IUPAC(13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile
SMILESCc1cc2ncc(C#N)c3c2cc1OCC/C=C\CCN(C)Cc1cc(F)c(Cl)cc1N3
InChIInChI=1S/C25H24ClFN4O/c1-16-9-23-19-11-24(16)32-8-6-4-3-5-7-31(2)15-17-10-21(27)20(26)12-22(17)30-25(19)18(13-28)14-29-23/h3-4,9-12,14,30H,5-8,15H2,1-2H3/b4-3-
InChIKeyCKEKVMJPDAZYRP-ARJAWSKDSA-N
MW450.95 g/mol
LogP6.11
Rot. Bonds

About (13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile

(13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile (PubChem CID 70965542) has the molecular formula C25H24ClFN4O and a molecular weight of 450.95 g/mol. Its IUPAC name is (13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile.

Molecular Properties

Compound Name(13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile
PubChem CID70965542
Molecular FormulaC25H24ClFN4O
Molecular Weight450.95 g/mol
Exact Mass450.16
IUPAC Name(13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile
SMILESCc1cc2ncc(C#N)c3c2cc1OCC/C=C\CCN(C)Cc1cc(F)c(Cl)cc1N3
InChIInChI=1S/C25H24ClFN4O/c1-16-9-23-19-11-24(16)32-8-6-4-3-5-7-31(2)15-17-10-21(27)20(26)12-22(17)30-25(19)18(13-28)14-29-23/h3-4,9-12,14,30H,5-8,15H2,1-2H3/b4-3-
InChIKeyCKEKVMJPDAZYRP-ARJAWSKDSA-N
XLogP6.11
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile with MolForge

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Related Compounds

5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile
CID 159639611
5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile
CID 68555719
5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene
CID 143239617
19-butoxy-5-chloro-6-fluoro-10,11-dimethyl-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaen-12-one
CID 143239629
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4-chloro-5-fluoro-2-methylbenzonitrile;ethene
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Frequently Asked Questions

What is the IUPAC name of (13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile?
The IUPAC name of (13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile (CID 70965542) is (13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile.
What is the SMILES notation for (13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile?
The canonical SMILES for (13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile is Cc1cc2ncc(C#N)c3c2cc1OCC/C=C\CCN(C)Cc1cc(F)c(Cl)cc1N3.
What is the InChIKey of (13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile?
The InChIKey is CKEKVMJPDAZYRP-ARJAWSKDSA-N. The full InChI is InChI=1S/C25H24ClFN4O/c1-16-9-23-19-11-24(16)32-8-6-4-3-5-7-31(2)15-17-10-21(27)20(26)12-22(17)30-25(19)18(13-28)14-29-23/h3-4,9-12,14,30H,5-8,15H2,1-2H3/b4-3-.
What are the key properties of (13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile?
(13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile has a molecular weight of 450.95 g/mol, XLogP of 6.11, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile is sourced from PubChem (CID 70965542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).