(19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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

C20H14ClFN8O2 — CID 118003058

IUPAC(19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)Oc2ccnn2-c2ccc(F)c(Cl)c21
InChIInChI=1S/C20H14ClFN8O2/c1-9-15-12(4-3-10(22)17(15)21)30-14(5-6-26-30)32-19-16(13(7-23)29(2)28-19)11-8-25-18(24)20(27-11)31-9/h3-6,8-9H,1-2H3,(H2,24,25)/t9-/m1/s1
InChIKeyWFOZDZHPCJRMKP-SECBINFHSA-N
MW452.84 g/mol
LogP3.55
Rot. Bonds

About (19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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

(19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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 118003058) has the molecular formula C20H14ClFN8O2 and a molecular weight of 452.84 g/mol. Its IUPAC name is (19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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 Name(19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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 CID118003058
Molecular FormulaC20H14ClFN8O2
Molecular Weight452.84 g/mol
Exact Mass452.09
IUPAC Name(19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)Oc2ccnn2-c2ccc(F)c(Cl)c21
InChIInChI=1S/C20H14ClFN8O2/c1-9-15-12(4-3-10(22)17(15)21)30-14(5-6-26-30)32-19-16(13(7-23)29(2)28-19)11-8-25-18(24)20(27-11)31-9/h3-6,8-9H,1-2H3,(H2,24,25)/t9-/m1/s1
InChIKeyWFOZDZHPCJRMKP-SECBINFHSA-N
XLogP3.55
TPSA129.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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 (19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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 118003058) is (19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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 (19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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 (19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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 C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)Oc2ccnn2-c2ccc(F)c(Cl)c21.
What is the InChIKey of (19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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 WFOZDZHPCJRMKP-SECBINFHSA-N. The full InChI is InChI=1S/C20H14ClFN8O2/c1-9-15-12(4-3-10(22)17(15)21)30-14(5-6-26-30)32-19-16(13(7-23)29(2)28-19)11-8-25-18(24)20(27-11)31-9/h3-6,8-9H,1-2H3,(H2,24,25)/t9-/m1/s1.
What are the key properties of (19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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?
(19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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 452.84 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-17-chloro-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23,25-hexazapentacyclo[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 118003058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).