(19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile

C21H16FN7O3S — CID 118003024

IUPAC(19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1nn2c(c1C#N)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nccn1S2(=O)=O
InChIInChI=1S/C21H16FN7O3S/c1-11-17(9-23)19-13-7-18(20(24)26-10-13)32-12(2)16-8-14(22)3-4-15(16)21-25-5-6-28(21)33(30,31)29(19)27-11/h3-8,10,12H,1-2H3,(H2,24,26)/t12-/m1/s1
InChIKeyFKSFLZJAZRZMAY-GFCCVEGCSA-N
MW465.47 g/mol
LogP2.80
Rot. Bonds

About (19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile

(19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 118003024) has the molecular formula C21H16FN7O3S and a molecular weight of 465.47 g/mol. Its IUPAC name is (19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID118003024
Molecular FormulaC21H16FN7O3S
Molecular Weight465.47 g/mol
Exact Mass465.10
IUPAC Name(19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1nn2c(c1C#N)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nccn1S2(=O)=O
InChIInChI=1S/C21H16FN7O3S/c1-11-17(9-23)19-13-7-18(20(24)26-10-13)32-12(2)16-8-14(22)3-4-15(16)21-25-5-6-28(21)33(30,31)29(19)27-11/h3-8,10,12H,1-2H3,(H2,24,26)/t12-/m1/s1
InChIKeyFKSFLZJAZRZMAY-GFCCVEGCSA-N
XLogP2.80
TPSA141.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile (CID 118003024) is (19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile is Cc1nn2c(c1C#N)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nccn1S2(=O)=O.
What is the InChIKey of (19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is FKSFLZJAZRZMAY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H16FN7O3S/c1-11-17(9-23)19-13-7-18(20(24)26-10-13)32-12(2)16-8-14(22)3-4-15(16)21-25-5-6-28(21)33(30,31)29(19)27-11/h3-8,10,12H,1-2H3,(H2,24,26)/t12-/m1/s1.
What are the key properties of (19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile?
(19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 465.47 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-16-fluoro-4,19-dimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 118003024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).