(19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile

C19H18FN9O3S — CID 163674718

IUPAC(19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2C(O)NS(=O)N2c2ccc(F)cc21
InChIInChI=1S/C19H18FN9O3S/c1-9-11-5-10(20)3-4-14(11)29-28(19(30)26-33(29)31)8-13-16(15(6-21)27(2)25-13)12-7-23-17(22)18(24-12)32-9/h3-5,7,9,19,26,30H,8H2,1-2H3,(H2,22,23)/t9-,19?,33?/m1/s1
InChIKeyJFQVNOGZLCNKRK-BLJHGZDBSA-N
MW471.48 g/mol
LogP0.60
Rot. Bonds

About (19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile

(19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile (PubChem CID 163674718) has the molecular formula C19H18FN9O3S and a molecular weight of 471.48 g/mol. Its IUPAC name is (19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile
PubChem CID163674718
Molecular FormulaC19H18FN9O3S
Molecular Weight471.48 g/mol
Exact Mass471.12
IUPAC Name(19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2C(O)NS(=O)N2c2ccc(F)cc21
InChIInChI=1S/C19H18FN9O3S/c1-9-11-5-10(20)3-4-14(11)29-28(19(30)26-33(29)31)8-13-16(15(6-21)27(2)25-13)12-7-23-17(22)18(24-12)32-9/h3-5,7,9,19,26,30H,8H2,1-2H3,(H2,22,23)/t9-,19?,33?/m1/s1
InChIKeyJFQVNOGZLCNKRK-BLJHGZDBSA-N
XLogP0.60
TPSA158.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile (CID 163674718) is (19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile is C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2C(O)NS(=O)N2c2ccc(F)cc21.
What is the InChIKey of (19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile?
The InChIKey is JFQVNOGZLCNKRK-BLJHGZDBSA-N. The full InChI is InChI=1S/C19H18FN9O3S/c1-9-11-5-10(20)3-4-14(11)29-28(19(30)26-33(29)31)8-13-16(15(6-21)27(2)25-13)12-7-23-17(22)18(24-12)32-9/h3-5,7,9,19,26,30H,8H2,1-2H3,(H2,22,23)/t9-,19?,33?/m1/s1.
What are the key properties of (19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile?
(19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile has a molecular weight of 471.48 g/mol, XLogP of 0.60, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-16-fluoro-9-hydroxy-4,19-dimethyl-11-oxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile is sourced from PubChem (CID 163674718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).