22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile

C19H17FN10O — CID 123930944

About 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile

22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile (PubChem CID 123930944) has the molecular formula C19H17FN10O and a molecular weight of 420.41 g/mol. Its IUPAC name is 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile.

Molecular Properties

• Compound Name: 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile
• PubChem CID: 123930944
• Molecular Formula: C19H17FN10O
• Molecular Weight: 420.41 g/mol
• Exact Mass: 420.16
• IUPAC Name: 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile
• SMILES: CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2C=NNN2c2ccc(F)cc21
• InChI: InChI=1S/C19H17FN10O/c1-10-12-5-11(20)3-4-15(12)30-27-24-9-29(30)8-14-17(16(6-21)28(2)26-14)13-7-23-18(22)19(25-13)31-10/h3-5,7,9-10,27H,8H2,1-2H3,(H2,22,23)
• InChIKey: YJHKHFFLKRZFRW-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 133.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.41
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile?

The IUPAC name of 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile (CID 123930944) is 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile.

What is the SMILES notation for 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile?

The canonical SMILES for 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile is CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2C=NNN2c2ccc(F)cc21.

What is the InChIKey of 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile?

The InChIKey is YJHKHFFLKRZFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN10O/c1-10-12-5-11(20)3-4-15(12)30-27-24-9-29(30)8-14-17(16(6-21)28(2)26-14)13-7-23-18(22)19(25-13)31-10/h3-5,7,9-10,27H,8H2,1-2H3,(H2,22,23).

What are the key properties of 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile?

22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile has a molecular weight of 420.41 g/mol, XLogP of 1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile is sourced from PubChem (CID 123930944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).