(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile

C22H18FN7O — CID 166833508

IUPAC(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)ncn2CC2=C(CN=CN2)c2ccc(F)cc21
InChIInChI=1S/C22H18FN7O/c1-12-16-5-14(23)2-3-15(16)17-8-26-10-28-19(17)9-30-11-29-18(6-24)21(30)13-4-20(31-12)22(25)27-7-13/h2-5,7,10-12H,8-9H2,1H3,(H2,25,27)(H,26,28)/t12-/m1/s1
InChIKeyFIKHKNGZCDJJAO-GFCCVEGCSA-N
MW415.43 g/mol
LogP3.03
Rot. Bonds

About (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile

(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile (PubChem CID 166833508) has the molecular formula C22H18FN7O and a molecular weight of 415.43 g/mol. Its IUPAC name is (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile.

Molecular Properties

Compound Name(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile
PubChem CID166833508
Molecular FormulaC22H18FN7O
Molecular Weight415.43 g/mol
Exact Mass415.16
IUPAC Name(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)ncn2CC2=C(CN=CN2)c2ccc(F)cc21
InChIInChI=1S/C22H18FN7O/c1-12-16-5-14(23)2-3-15(16)17-8-26-10-28-19(17)9-30-11-29-18(6-24)21(30)13-4-20(31-12)22(25)27-7-13/h2-5,7,10-12H,8-9H2,1H3,(H2,25,27)(H,26,28)/t12-/m1/s1
InChIKeyFIKHKNGZCDJJAO-GFCCVEGCSA-N
XLogP3.03
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile?
The IUPAC name of (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile (CID 166833508) is (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile.
What is the SMILES notation for (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile?
The canonical SMILES for (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile is C[C@H]1Oc2cc(cnc2N)-c2c(C#N)ncn2CC2=C(CN=CN2)c2ccc(F)cc21.
What is the InChIKey of (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile?
The InChIKey is FIKHKNGZCDJJAO-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H18FN7O/c1-12-16-5-14(23)2-3-15(16)17-8-26-10-28-19(17)9-30-11-29-18(6-24)21(30)13-4-20(31-12)22(25)27-7-13/h2-5,7,10-12H,8-9H2,1H3,(H2,25,27)(H,26,28)/t12-/m1/s1.
What are the key properties of (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile?
(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile has a molecular weight of 415.43 g/mol, XLogP of 3.03, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile is sourced from PubChem (CID 166833508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).