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

C20H18FN9O — CID 123200240

IUPAC22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2CC=NN2c2ccc(F)cc21
InChIInChI=1S/C20H18FN9O/c1-11-13-7-12(21)3-4-16(13)30-25-5-6-29(30)10-15-18(17(8-22)28(2)27-15)14-9-24-19(23)20(26-14)31-11/h3-5,7,9,11H,6,10H2,1-2H3,(H2,23,24)
InChIKeyPGIWRHGDOXSSJV-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.15
Rot. Bonds

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

22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile (PubChem CID 123200240) has the molecular formula C20H18FN9O and a molecular weight of 419.42 g/mol. Its IUPAC name is 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile.

Molecular Properties

Compound Name22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile
PubChem CID123200240
Molecular FormulaC20H18FN9O
Molecular Weight419.42 g/mol
Exact Mass419.16
IUPAC Name22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2CC=NN2c2ccc(F)cc21
InChIInChI=1S/C20H18FN9O/c1-11-13-7-12(21)3-4-16(13)30-25-5-6-29(30)10-15-18(17(8-22)28(2)27-15)14-9-24-19(23)20(26-14)31-11/h3-5,7,9,11H,6,10H2,1-2H3,(H2,23,24)
InChIKeyPGIWRHGDOXSSJV-UHFFFAOYSA-N
XLogP2.15
TPSA121.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(2-methoxy-3-pyridinyl)pyrazin-2-amine
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CID 54588447
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Frequently Asked Questions

What is the IUPAC name of 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
The IUPAC name of 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile (CID 123200240) is 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile.
What is the SMILES notation for 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
The canonical SMILES for 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile is CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2CC=NN2c2ccc(F)cc21.
What is the InChIKey of 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
The InChIKey is PGIWRHGDOXSSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN9O/c1-11-13-7-12(21)3-4-16(13)30-25-5-6-29(30)10-15-18(17(8-22)28(2)27-15)14-9-24-19(23)20(26-14)31-11/h3-5,7,9,11H,6,10H2,1-2H3,(H2,23,24).
What are the key properties of 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile has a molecular weight of 419.42 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,10,13(18),14,16,21(25),22-nonaene-3-carbonitrile is sourced from PubChem (CID 123200240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).