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

C24H22FN7O — CID 164719357

IUPAC(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile
SMILESCCn1nc(C#N)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C2
InChIInChI=1S/C24H22FN7O/c1-4-32-23-14-8-21(24(27)28-11-14)33-13(2)18-9-16(25)5-6-17(18)22-15(12-31(3)30-22)7-19(23)20(10-26)29-32/h5-6,8-9,11-13H,4,7H2,1-3H3,(H2,27,28)/t13-/m1/s1
InChIKeyPFLAGGBQFFQMJA-CYBMUJFWSA-N
MW443.49 g/mol
LogP4.00
Rot. Bonds1

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

(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile (PubChem CID 164719357) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile
PubChem CID164719357
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile
SMILESCCn1nc(C#N)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C2
InChIInChI=1S/C24H22FN7O/c1-4-32-23-14-8-21(24(27)28-11-14)33-13(2)18-9-16(25)5-6-17(18)22-15(12-31(3)30-22)7-19(23)20(10-26)29-32/h5-6,8-9,11-13H,4,7H2,1-3H3,(H2,27,28)/t13-/m1/s1
InChIKeyPFLAGGBQFFQMJA-CYBMUJFWSA-N
XLogP4.00
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile?
The IUPAC name of (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile (CID 164719357) is (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile.
What is the SMILES notation for (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile?
The canonical SMILES for (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile is CCn1nc(C#N)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C2.
What is the InChIKey of (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile?
The InChIKey is PFLAGGBQFFQMJA-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-4-32-23-14-8-21(24(27)28-11-14)33-13(2)18-9-16(25)5-6-17(18)22-15(12-31(3)30-22)7-19(23)20(10-26)29-32/h5-6,8-9,11-13H,4,7H2,1-3H3,(H2,27,28)/t13-/m1/s1.
What are the key properties of (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile?
(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile has a molecular weight of 443.49 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaene-5-carbonitrile is sourced from PubChem (CID 164719357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).