(19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile

C21H16FN7O — CID 164718997

IUPAC(19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)cnn2Cc2ccnn2-c2ccc(F)cc21
InChIInChI=1S/C21H16FN7O/c1-12-17-7-15(22)2-3-18(17)29-16(4-5-26-29)11-28-20(14(8-23)10-27-28)13-6-19(30-12)21(24)25-9-13/h2-7,9-10,12H,11H2,1H3,(H2,24,25)/t12-/m1/s1
InChIKeyIXQXZOZLBIXMKO-GFCCVEGCSA-N
MW401.41 g/mol
LogP3.23
Rot. Bonds

About (19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile

(19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 164718997) has the molecular formula C21H16FN7O and a molecular weight of 401.41 g/mol. Its IUPAC name is (19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID164718997
Molecular FormulaC21H16FN7O
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name(19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)cnn2Cc2ccnn2-c2ccc(F)cc21
InChIInChI=1S/C21H16FN7O/c1-12-17-7-15(22)2-3-18(17)29-16(4-5-26-29)11-28-20(14(8-23)10-27-28)13-6-19(30-12)21(24)25-9-13/h2-7,9-10,12H,11H2,1H3,(H2,24,25)/t12-/m1/s1
InChIKeyIXQXZOZLBIXMKO-GFCCVEGCSA-N
XLogP3.23
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile (CID 164718997) is (19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile is C[C@H]1Oc2cc(cnc2N)-c2c(C#N)cnn2Cc2ccnn2-c2ccc(F)cc21.
What is the InChIKey of (19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is IXQXZOZLBIXMKO-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H16FN7O/c1-12-17-7-15(22)2-3-18(17)29-16(4-5-26-29)11-28-20(14(8-23)10-27-28)13-6-19(30-12)21(24)25-9-13/h2-7,9-10,12H,11H2,1H3,(H2,24,25)/t12-/m1/s1.
What are the key properties of (19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
(19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 401.41 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 164718997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).