(8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile

C22H21FN6O2S — CID 118003113

IUPAC(8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)C[C@@H]2CCN=S2(=O)c2ccc(F)cc21
InChIInChI=1S/C22H21FN6O2S/c1-12-16-8-14(23)3-4-20(16)32(30)15(5-6-27-32)9-17-21(18(10-24)29(2)28-17)13-7-19(31-12)22(25)26-11-13/h3-4,7-8,11-12,15H,5-6,9H2,1-2H3,(H2,25,26)/t12-,15+,32?/m1/s1
InChIKeyNDVJKWNYMBEEHM-HFKSEOPLSA-N
MW452.52 g/mol
LogP3.37
Rot. Bonds

About (8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile

(8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile (PubChem CID 118003113) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is (8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile
PubChem CID118003113
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name(8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)C[C@@H]2CCN=S2(=O)c2ccc(F)cc21
InChIInChI=1S/C22H21FN6O2S/c1-12-16-8-14(23)3-4-20(16)32(30)15(5-6-27-32)9-17-21(18(10-24)29(2)28-17)13-7-19(31-12)22(25)26-11-13/h3-4,7-8,11-12,15H,5-6,9H2,1-2H3,(H2,25,26)/t12-,15+,32?/m1/s1
InChIKeyNDVJKWNYMBEEHM-HFKSEOPLSA-N
XLogP3.37
TPSA119.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile?
The IUPAC name of (8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile (CID 118003113) is (8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile.
What is the SMILES notation for (8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile?
The canonical SMILES for (8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile is C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)C[C@@H]2CCN=S2(=O)c2ccc(F)cc21.
What is the InChIKey of (8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile?
The InChIKey is NDVJKWNYMBEEHM-HFKSEOPLSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-12-16-8-14(23)3-4-20(16)32(30)15(5-6-27-32)9-17-21(18(10-24)29(2)28-17)13-7-19(31-12)22(25)26-11-13/h3-4,7-8,11-12,15H,5-6,9H2,1-2H3,(H2,25,26)/t12-,15+,32?/m1/s1.
What are the key properties of (8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile?
(8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile has a molecular weight of 452.52 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,19R)-22-amino-16-fluoro-4,19-dimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile is sourced from PubChem (CID 118003113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).