(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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

C22H16FN7O — CID 164719320

IUPAC(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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)nnn2Cc2cccnc2-c2ccc(F)cc21
InChIInChI=1S/C22H16FN7O/c1-12-17-8-15(23)4-5-16(17)20-13(3-2-6-26-20)11-30-21(18(9-24)28-29-30)14-7-19(31-12)22(25)27-10-14/h2-8,10,12H,11H2,1H3,(H2,25,27)/t12-/m1/s1
InChIKeyUQVIFIXSCOMIPN-GFCCVEGCSA-N
MW413.42 g/mol
LogP3.50
Rot. Bonds

About (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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-4,5,6,12,24-pentazapentacyclo[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 164719320) has the molecular formula C22H16FN7O and a molecular weight of 413.42 g/mol. Its IUPAC name is (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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-4,5,6,12,24-pentazapentacyclo[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 CID164719320
Molecular FormulaC22H16FN7O
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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)nnn2Cc2cccnc2-c2ccc(F)cc21
InChIInChI=1S/C22H16FN7O/c1-12-17-8-15(23)4-5-16(17)20-13(3-2-6-26-20)11-30-21(18(9-24)28-29-30)14-7-19(31-12)22(25)27-10-14/h2-8,10,12H,11H2,1H3,(H2,25,27)/t12-/m1/s1
InChIKeyUQVIFIXSCOMIPN-GFCCVEGCSA-N
XLogP3.50
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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-4,5,6,12,24-pentazapentacyclo[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-4,5,6,12,24-pentazapentacyclo[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 164719320) is (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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-4,5,6,12,24-pentazapentacyclo[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-4,5,6,12,24-pentazapentacyclo[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)nnn2Cc2cccnc2-c2ccc(F)cc21.
What is the InChIKey of (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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 UQVIFIXSCOMIPN-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H16FN7O/c1-12-17-8-15(23)4-5-16(17)20-13(3-2-6-26-20)11-30-21(18(9-24)28-29-30)14-7-19(31-12)22(25)27-10-14/h2-8,10,12H,11H2,1H3,(H2,25,27)/t12-/m1/s1.
What are the key properties of (20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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-4,5,6,12,24-pentazapentacyclo[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 413.42 g/mol, XLogP of 3.50, 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-20-methyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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 164719320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).