(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,11,24-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

C23H17FN6O — CID 164719511

IUPAC(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,11,24-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
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)ncn2Cc2ccncc2-c2ccc(F)cc21
InChIInChI=1S/C23H17FN6O/c1-13-18-7-16(24)2-3-17(18)19-10-27-5-4-14(19)11-30-12-29-20(8-25)22(30)15-6-21(31-13)23(26)28-9-15/h2-7,9-10,12-13H,11H2,1H3,(H2,26,28)/t13-/m1/s1
InChIKeyHUMBMLQUMRCEGG-CYBMUJFWSA-N
MW412.43 g/mol
LogP4.10
Rot. Bonds

About (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,11,24-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-20-methyl-21-oxa-4,6,11,24-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 164719511) has the molecular formula C23H17FN6O and a molecular weight of 412.43 g/mol. Its IUPAC name is (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,11,24-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-20-methyl-21-oxa-4,6,11,24-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 CID164719511
Molecular FormulaC23H17FN6O
Molecular Weight412.43 g/mol
Exact Mass412.14
IUPAC Name(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,11,24-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
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)ncn2Cc2ccncc2-c2ccc(F)cc21
InChIInChI=1S/C23H17FN6O/c1-13-18-7-16(24)2-3-17(18)19-10-27-5-4-14(19)11-30-12-29-20(8-25)22(30)15-6-21(31-13)23(26)28-9-15/h2-7,9-10,12-13H,11H2,1H3,(H2,26,28)/t13-/m1/s1
InChIKeyHUMBMLQUMRCEGG-CYBMUJFWSA-N
XLogP4.10
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,11,24-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-20-methyl-21-oxa-4,6,11,24-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-20-methyl-21-oxa-4,6,11,24-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 164719511) is (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,11,24-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-20-methyl-21-oxa-4,6,11,24-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-20-methyl-21-oxa-4,6,11,24-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 C[C@H]1Oc2cc(cnc2N)-c2c(C#N)ncn2Cc2ccncc2-c2ccc(F)cc21.
What is the InChIKey of (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,11,24-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 HUMBMLQUMRCEGG-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H17FN6O/c1-13-18-7-16(24)2-3-17(18)19-10-27-5-4-14(19)11-30-12-29-20(8-25)22(30)15-6-21(31-13)23(26)28-9-15/h2-7,9-10,12-13H,11H2,1H3,(H2,26,28)/t13-/m1/s1.
What are the key properties of (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,11,24-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-20-methyl-21-oxa-4,6,11,24-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 412.43 g/mol, XLogP of 4.10, 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-20-methyl-21-oxa-4,6,11,24-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 164719511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).