22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile

C21H15ClFN7O2 — CID 123189534

IUPAC22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Oc2ccnn2-c2ccc(F)c(Cl)c21
InChIInChI=1S/C21H15ClFN7O2/c1-10-17-13(4-3-12(23)19(17)22)30-16(5-6-27-30)32-21-18(14(8-24)29(2)28-21)11-7-15(31-10)20(25)26-9-11/h3-7,9-10H,1-2H3,(H2,25,26)
InChIKeyAICYJXBTOYZYLF-UHFFFAOYSA-N
MW451.85 g/mol
LogP4.16
Rot. Bonds

About 22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile

22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 123189534) has the molecular formula C21H15ClFN7O2 and a molecular weight of 451.85 g/mol. Its IUPAC name is 22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID123189534
Molecular FormulaC21H15ClFN7O2
Molecular Weight451.85 g/mol
Exact Mass451.10
IUPAC Name22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Oc2ccnn2-c2ccc(F)c(Cl)c21
InChIInChI=1S/C21H15ClFN7O2/c1-10-17-13(4-3-12(23)19(17)22)30-16(5-6-27-30)32-21-18(14(8-24)29(2)28-21)11-7-15(31-10)20(25)26-9-11/h3-7,9-10H,1-2H3,(H2,25,26)
InChIKeyAICYJXBTOYZYLF-UHFFFAOYSA-N
XLogP4.16
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile 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 22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of 22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile (CID 123189534) is 22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for 22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for 22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile is CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Oc2ccnn2-c2ccc(F)c(Cl)c21.
What is the InChIKey of 22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is AICYJXBTOYZYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN7O2/c1-10-17-13(4-3-12(23)19(17)22)30-16(5-6-27-30)32-21-18(14(8-24)29(2)28-21)11-7-15(31-10)20(25)26-9-11/h3-7,9-10H,1-2H3,(H2,25,26).
What are the key properties of 22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 451.85 g/mol, XLogP of 4.16, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 123189534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).