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

C19H17FN10O — CID 118002962

IUPAC(19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2C=NNN2c2ccc(F)cc21
InChIInChI=1S/C19H17FN10O/c1-10-12-5-11(20)3-4-15(12)30-27-24-9-29(30)8-14-17(16(6-21)28(2)26-14)13-7-23-18(22)19(25-13)31-10/h3-5,7,9-10,27H,8H2,1-2H3,(H2,22,23)/t10-/m1/s1
InChIKeyYJHKHFFLKRZFRW-SNVBAGLBSA-N
MW420.41 g/mol
LogP1.61
Rot. Bonds

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

(19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile (PubChem CID 118002962) has the molecular formula C19H17FN10O and a molecular weight of 420.41 g/mol. Its IUPAC name is (19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile
PubChem CID118002962
Molecular FormulaC19H17FN10O
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC Name(19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2C=NNN2c2ccc(F)cc21
InChIInChI=1S/C19H17FN10O/c1-10-12-5-11(20)3-4-15(12)30-27-24-9-29(30)8-14-17(16(6-21)28(2)26-14)13-7-23-18(22)19(25-13)31-10/h3-5,7,9-10,27H,8H2,1-2H3,(H2,22,23)/t10-/m1/s1
InChIKeyYJHKHFFLKRZFRW-SNVBAGLBSA-N
XLogP1.61
TPSA133.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-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-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile (CID 118002962) is (19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile is C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2C=NNN2c2ccc(F)cc21.
What is the InChIKey of (19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
The InChIKey is YJHKHFFLKRZFRW-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H17FN10O/c1-10-12-5-11(20)3-4-15(12)30-27-24-9-29(30)8-14-17(16(6-21)28(2)26-14)13-7-23-18(22)19(25-13)31-10/h3-5,7,9-10,27H,8H2,1-2H3,(H2,22,23)/t10-/m1/s1.
What are the key properties of (19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
(19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile has a molecular weight of 420.41 g/mol, XLogP of 1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,10,11,12,23,25-octazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,13(18),14,16,21(25),22-nonaene-3-carbonitrile is sourced from PubChem (CID 118002962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).