(20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile

C24H19FN6O — CID 164718998

IUPAC(20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
SMILESCc1nc(C#N)c2n1Cc1cccnc1-c1ccc(F)cc1[C@@H](C)Oc1cc-2cnc1N
InChIInChI=1S/C24H19FN6O/c1-13-19-9-17(25)5-6-18(19)22-15(4-3-7-28-22)12-31-14(2)30-20(10-26)23(31)16-8-21(32-13)24(27)29-11-16/h3-9,11,13H,12H2,1-2H3,(H2,27,29)/t13-/m1/s1
InChIKeyOCDZCPZKQPWACG-CYBMUJFWSA-N
MW426.46 g/mol
LogP4.41
Rot. Bonds

About (20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile

(20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile (PubChem CID 164718998) has the molecular formula C24H19FN6O and a molecular weight of 426.46 g/mol. Its IUPAC name is (20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile.

Molecular Properties

Compound Name(20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
PubChem CID164718998
Molecular FormulaC24H19FN6O
Molecular Weight426.46 g/mol
Exact Mass426.16
IUPAC Name(20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
SMILESCc1nc(C#N)c2n1Cc1cccnc1-c1ccc(F)cc1[C@@H](C)Oc1cc-2cnc1N
InChIInChI=1S/C24H19FN6O/c1-13-19-9-17(25)5-6-18(19)22-15(4-3-7-28-22)12-31-14(2)30-20(10-26)23(31)16-8-21(32-13)24(27)29-11-16/h3-9,11,13H,12H2,1-2H3,(H2,27,29)/t13-/m1/s1
InChIKeyOCDZCPZKQPWACG-CYBMUJFWSA-N
XLogP4.41
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The IUPAC name of (20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile (CID 164718998) is (20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile.
What is the SMILES notation for (20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The canonical SMILES for (20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile is Cc1nc(C#N)c2n1Cc1cccnc1-c1ccc(F)cc1[C@@H](C)Oc1cc-2cnc1N.
What is the InChIKey of (20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The InChIKey is OCDZCPZKQPWACG-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H19FN6O/c1-13-19-9-17(25)5-6-18(19)22-15(4-3-7-28-22)12-31-14(2)30-20(10-26)23(31)16-8-21(32-13)24(27)29-11-16/h3-9,11,13H,12H2,1-2H3,(H2,27,29)/t13-/m1/s1.
What are the key properties of (20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
(20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile has a molecular weight of 426.46 g/mol, XLogP of 4.41, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-23-amino-17-fluoro-5,20-dimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile is sourced from PubChem (CID 164718998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).