(20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile

C24H17FN6O2 — CID 171529195

IUPAC(20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)C(=O)c2cccnc2-c2ccc(F)cc21
InChIInChI=1S/C24H17FN6O2/c1-12-17-9-14(25)5-6-15(17)21-16(4-3-7-28-21)23(32)22-20(18(10-26)31(2)30-22)13-8-19(33-12)24(27)29-11-13/h3-9,11-12H,1-2H3,(H2,27,29)/t12-/m1/s1
InChIKeyUEBRHNWRYCBULZ-GFCCVEGCSA-N
MW440.44 g/mol
LogP3.82
Rot. Bonds

About (20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile

(20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile (PubChem CID 171529195) has the molecular formula C24H17FN6O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is (20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile.

Molecular Properties

Compound Name(20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
PubChem CID171529195
Molecular FormulaC24H17FN6O2
Molecular Weight440.44 g/mol
Exact Mass440.14
IUPAC Name(20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)C(=O)c2cccnc2-c2ccc(F)cc21
InChIInChI=1S/C24H17FN6O2/c1-12-17-9-14(25)5-6-15(17)21-16(4-3-7-28-21)23(32)22-20(18(10-26)31(2)30-22)13-8-19(33-12)24(27)29-11-13/h3-9,11-12H,1-2H3,(H2,27,29)/t12-/m1/s1
InChIKeyUEBRHNWRYCBULZ-GFCCVEGCSA-N
XLogP3.82
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(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-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The IUPAC name of (20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile (CID 171529195) is (20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile.
What is the SMILES notation for (20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The canonical SMILES for (20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile is C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)C(=O)c2cccnc2-c2ccc(F)cc21.
What is the InChIKey of (20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The InChIKey is UEBRHNWRYCBULZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H17FN6O2/c1-12-17-9-14(25)5-6-15(17)21-16(4-3-7-28-21)23(32)22-20(18(10-26)31(2)30-22)13-8-19(33-12)24(27)29-11-13/h3-9,11-12H,1-2H3,(H2,27,29)/t12-/m1/s1.
What are the key properties of (20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
(20R)-23-amino-17-fluoro-4,20-dimethyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile has a molecular weight of 440.44 g/mol, XLogP of 3.82, 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-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile is sourced from PubChem (CID 171529195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).