(20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile

C24H19FN6O2 — CID 118003043

IUPAC(20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Cc2cccc(=O)n2-c2ccc(F)cc21
InChIInChI=1S/C24H19FN6O2/c1-13-17-9-15(25)6-7-19(17)31-16(4-3-5-22(31)32)10-18-23(20(11-26)30(2)29-18)14-8-21(33-13)24(27)28-12-14/h3-9,12-13H,10H2,1-2H3,(H2,27,28)/t13-/m1/s1
InChIKeyYMEGHUDDEMWTBW-CYBMUJFWSA-N
MW442.45 g/mol
LogP3.27
Rot. Bonds

About (20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile

(20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile (PubChem CID 118003043) has the molecular formula C24H19FN6O2 and a molecular weight of 442.45 g/mol. Its IUPAC name is (20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile.

Molecular Properties

Compound Name(20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile
PubChem CID118003043
Molecular FormulaC24H19FN6O2
Molecular Weight442.45 g/mol
Exact Mass442.16
IUPAC Name(20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Cc2cccc(=O)n2-c2ccc(F)cc21
InChIInChI=1S/C24H19FN6O2/c1-13-17-9-15(25)6-7-19(17)31-16(4-3-5-22(31)32)10-18-23(20(11-26)30(2)29-18)14-8-21(33-13)24(27)28-12-14/h3-9,12-13H,10H2,1-2H3,(H2,27,28)/t13-/m1/s1
InChIKeyYMEGHUDDEMWTBW-CYBMUJFWSA-N
XLogP3.27
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(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-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile?
The IUPAC name of (20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile (CID 118003043) is (20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile.
What is the SMILES notation for (20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile?
The canonical SMILES for (20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile is C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Cc2cccc(=O)n2-c2ccc(F)cc21.
What is the InChIKey of (20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile?
The InChIKey is YMEGHUDDEMWTBW-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H19FN6O2/c1-13-17-9-15(25)6-7-19(17)31-16(4-3-5-22(31)32)10-18-23(20(11-26)30(2)29-18)14-8-21(33-13)24(27)28-12-14/h3-9,12-13H,10H2,1-2H3,(H2,27,28)/t13-/m1/s1.
What are the key properties of (20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile?
(20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile has a molecular weight of 442.45 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile is sourced from PubChem (CID 118003043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).