(19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile

C22H21FN8O3S — CID 118003115

IUPAC(19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile
SMILESC[C@H]1CCc2cc(cnc2N)-c2c(nn(C)c2C#N)CN2C(=O)NS(=O)(=O)N2c2ccc(F)cc21
InChIInChI=1S/C22H21FN8O3S/c1-12-3-4-13-7-14(10-26-21(13)25)20-17(27-29(2)19(20)9-24)11-30-22(32)28-35(33,34)31(30)18-6-5-15(23)8-16(12)18/h5-8,10,12H,3-4,11H2,1-2H3,(H2,25,26)(H,28,32)/t12-/m0/s1
InChIKeyNERMNTCYGZFDQR-LBPRGKRZSA-N
MW496.53 g/mol
LogP2.32
Rot. Bonds

About (19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile

(19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile (PubChem CID 118003115) has the molecular formula C22H21FN8O3S and a molecular weight of 496.53 g/mol. Its IUPAC name is (19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile.

Molecular Properties

Compound Name(19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile
PubChem CID118003115
Molecular FormulaC22H21FN8O3S
Molecular Weight496.53 g/mol
Exact Mass496.14
IUPAC Name(19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile
SMILESC[C@H]1CCc2cc(cnc2N)-c2c(nn(C)c2C#N)CN2C(=O)NS(=O)(=O)N2c2ccc(F)cc21
InChIInChI=1S/C22H21FN8O3S/c1-12-3-4-13-7-14(10-26-21(13)25)20-17(27-29(2)19(20)9-24)11-30-22(32)28-35(33,34)31(30)18-6-5-15(23)8-16(12)18/h5-8,10,12H,3-4,11H2,1-2H3,(H2,25,26)(H,28,32)/t12-/m0/s1
InChIKeyNERMNTCYGZFDQR-LBPRGKRZSA-N
XLogP2.32
TPSA150.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile?
The IUPAC name of (19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile (CID 118003115) is (19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile.
What is the SMILES notation for (19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile?
The canonical SMILES for (19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile is C[C@H]1CCc2cc(cnc2N)-c2c(nn(C)c2C#N)CN2C(=O)NS(=O)(=O)N2c2ccc(F)cc21.
What is the InChIKey of (19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile?
The InChIKey is NERMNTCYGZFDQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21FN8O3S/c1-12-3-4-13-7-14(10-26-21(13)25)20-17(27-29(2)19(20)9-24)11-30-22(32)28-35(33,34)31(30)18-6-5-15(23)8-16(12)18/h5-8,10,12H,3-4,11H2,1-2H3,(H2,25,26)(H,28,32)/t12-/m0/s1.
What are the key properties of (19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile?
(19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile has a molecular weight of 496.53 g/mol, XLogP of 2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile is sourced from PubChem (CID 118003115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).