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

C23H20FN7O2 — CID 118002900

IUPAC(19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Cc2cc(=O)n(C)n2-c2ccc(F)cc21
InChIInChI=1S/C23H20FN7O2/c1-12-16-7-14(24)4-5-18(16)31-15(9-21(32)30(31)3)8-17-22(19(10-25)29(2)28-17)13-6-20(33-12)23(26)27-11-13/h4-7,9,11-12H,8H2,1-3H3,(H2,26,27)/t12-/m1/s1
InChIKeyDIPLMKZQYGXIBM-GFCCVEGCSA-N
MW445.46 g/mol
LogP2.61
Rot. Bonds

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

(19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile (PubChem CID 118002900) has the molecular formula C23H20FN7O2 and a molecular weight of 445.46 g/mol. Its IUPAC name is (19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile
PubChem CID118002900
Molecular FormulaC23H20FN7O2
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name(19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Cc2cc(=O)n(C)n2-c2ccc(F)cc21
InChIInChI=1S/C23H20FN7O2/c1-12-16-7-14(24)4-5-18(16)31-15(9-21(32)30(31)3)8-17-22(19(10-25)29(2)28-17)13-6-20(33-12)23(26)27-11-13/h4-7,9,11-12H,8H2,1-3H3,(H2,26,27)/t12-/m1/s1
InChIKeyDIPLMKZQYGXIBM-GFCCVEGCSA-N
XLogP2.61
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile (CID 118002900) is (19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile is C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Cc2cc(=O)n(C)n2-c2ccc(F)cc21.
What is the InChIKey of (19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile?
The InChIKey is DIPLMKZQYGXIBM-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H20FN7O2/c1-12-16-7-14(24)4-5-18(16)31-15(9-21(32)30(31)3)8-17-22(19(10-25)29(2)28-17)13-6-20(33-12)23(26)27-11-13/h4-7,9,11-12H,8H2,1-3H3,(H2,26,27)/t12-/m1/s1.
What are the key properties of (19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile?
(19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile has a molecular weight of 445.46 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile is sourced from PubChem (CID 118002900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).