22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile

C21H18FN9O — CID 123853221

IUPAC22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)N(C)c2ccnn2-c2ccc(F)cc21
InChIInChI=1S/C21H18FN9O/c1-11-13-8-12(22)4-5-15(13)31-17(6-7-26-31)29(2)20-18(16(9-23)30(3)28-20)14-10-25-19(24)21(27-14)32-11/h4-8,10-11H,1-3H3,(H2,24,25)
InChIKeyOECARMJFQSENQT-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.88
Rot. Bonds

About 22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile

22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile (PubChem CID 123853221) has the molecular formula C21H18FN9O and a molecular weight of 431.44 g/mol. Its IUPAC name is 22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile.

Molecular Properties

Compound Name22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile
PubChem CID123853221
Molecular FormulaC21H18FN9O
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Name22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)N(C)c2ccnn2-c2ccc(F)cc21
InChIInChI=1S/C21H18FN9O/c1-11-13-8-12(22)4-5-15(13)31-17(6-7-26-31)29(2)20-18(16(9-23)30(3)28-20)14-10-25-19(24)21(27-14)32-11/h4-8,10-11H,1-3H3,(H2,24,25)
InChIKeyOECARMJFQSENQT-UHFFFAOYSA-N
XLogP2.88
TPSA123.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile with MolForge

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Related Compounds

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CID 67462112
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(2-methoxy-3-pyridinyl)pyrazin-2-amine
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5-(1,3-dimethylpyrazol-4-yl)-3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]pyridin-2-amine
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3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 67467673
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(3-methyltriazol-4-yl)pyridin-2-amine
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CID 45101372
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine
CID 54588445
3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
CID 54588447
3-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}-5-[3-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
CID 54588488
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Frequently Asked Questions

What is the IUPAC name of 22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile?
The IUPAC name of 22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile (CID 123853221) is 22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile.
What is the SMILES notation for 22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile?
The canonical SMILES for 22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile is CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)N(C)c2ccnn2-c2ccc(F)cc21.
What is the InChIKey of 22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile?
The InChIKey is OECARMJFQSENQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN9O/c1-11-13-8-12(22)4-5-15(13)31-17(6-7-26-31)29(2)20-18(16(9-23)30(3)28-20)14-10-25-19(24)21(27-14)32-11/h4-8,10-11H,1-3H3,(H2,24,25).
What are the key properties of 22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile?
22-amino-16-fluoro-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile has a molecular weight of 431.44 g/mol, XLogP of 2.88, 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-4,7,19-trimethyl-20-oxa-4,5,7,11,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,8,10,13(18),14,16,21(25),22-decaene-3-carbonitrile is sourced from PubChem (CID 123853221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).