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

C21H17FN8O — CID 166836922

IUPAC(19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile
SMILESC[C@@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)Cn2ccnc2-c2ccc(F)cc21
InChIInChI=1S/C21H17FN8O/c1-11-14-7-12(22)3-4-13(14)20-25-5-6-30(20)10-16-18(17(8-23)29(2)28-16)15-9-26-19(24)21(27-15)31-11/h3-7,9,11H,10H2,1-2H3,(H2,24,26)/t11-/m0/s1
InChIKeyRRDGVEMKDWMWEP-NSHDSACASA-N
MW416.42 g/mol
LogP2.84
Rot. Bonds

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

(19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile (PubChem CID 166836922) has the molecular formula C21H17FN8O and a molecular weight of 416.42 g/mol. Its IUPAC name is (19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile.

Molecular Properties

Compound Name(19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile
PubChem CID166836922
Molecular FormulaC21H17FN8O
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name(19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile
SMILESC[C@@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)Cn2ccnc2-c2ccc(F)cc21
InChIInChI=1S/C21H17FN8O/c1-11-14-7-12(22)3-4-13(14)20-25-5-6-30(20)10-16-18(17(8-23)29(2)28-16)15-9-26-19(24)21(27-15)31-11/h3-7,9,11H,10H2,1-2H3,(H2,24,26)/t11-/m0/s1
InChIKeyRRDGVEMKDWMWEP-NSHDSACASA-N
XLogP2.84
TPSA120.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile?
The IUPAC name of (19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile (CID 166836922) is (19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile.
What is the SMILES notation for (19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile?
The canonical SMILES for (19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile is C[C@@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)Cn2ccnc2-c2ccc(F)cc21.
What is the InChIKey of (19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile?
The InChIKey is RRDGVEMKDWMWEP-NSHDSACASA-N. The full InChI is InChI=1S/C21H17FN8O/c1-11-14-7-12(22)3-4-13(14)20-25-5-6-30(20)10-16-18(17(8-23)29(2)28-16)15-9-26-19(24)21(27-15)31-11/h3-7,9,11H,10H2,1-2H3,(H2,24,26)/t11-/m0/s1.
What are the key properties of (19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile?
(19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile has a molecular weight of 416.42 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile is sourced from PubChem (CID 166836922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).