(11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile

C23H21FN8O2 — CID 164952318

IUPAC(11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile
SMILESC[C@H]1CNC(O)c2c(C#N)nn3c(N)c(-c4ccccc4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C23H21FN8O2/c1-12-9-28-22(33)18-16(8-25)31-32-19(26)17(13-5-3-2-4-6-13)20(30-21(18)32)27-10-14-7-15(24)11-29-23(14)34-12/h2-7,11-12,22,28,33H,9-10,26H2,1H3,(H,27,30)/t12-,22?/m0/s1
InChIKeyARYZFFIKOOBPNY-BJDAYTSDSA-N
MW460.47 g/mol
LogP2.36
Rot. Bonds1

About (11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile

(11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile (PubChem CID 164952318) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is (11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile.

Molecular Properties

Compound Name(11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile
PubChem CID164952318
Molecular FormulaC23H21FN8O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name(11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile
SMILESC[C@H]1CNC(O)c2c(C#N)nn3c(N)c(-c4ccccc4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C23H21FN8O2/c1-12-9-28-22(33)18-16(8-25)31-32-19(26)17(13-5-3-2-4-6-13)20(30-21(18)32)27-10-14-7-15(24)11-29-23(14)34-12/h2-7,11-12,22,28,33H,9-10,26H2,1H3,(H,27,30)/t12-,22?/m0/s1
InChIKeyARYZFFIKOOBPNY-BJDAYTSDSA-N
XLogP2.36
TPSA146.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile?
The IUPAC name of (11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile (CID 164952318) is (11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile.
What is the SMILES notation for (11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile?
The canonical SMILES for (11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile is C[C@H]1CNC(O)c2c(C#N)nn3c(N)c(-c4ccccc4)c(nc23)NCc2cc(F)cnc2O1.
What is the InChIKey of (11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile?
The InChIKey is ARYZFFIKOOBPNY-BJDAYTSDSA-N. The full InChI is InChI=1S/C23H21FN8O2/c1-12-9-28-22(33)18-16(8-25)31-32-19(26)17(13-5-3-2-4-6-13)20(30-21(18)32)27-10-14-7-15(24)11-29-23(14)34-12/h2-7,11-12,22,28,33H,9-10,26H2,1H3,(H,27,30)/t12-,22?/m0/s1.
What are the key properties of (11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile?
(11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile has a molecular weight of 460.47 g/mol, XLogP of 2.36, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile is sourced from PubChem (CID 164952318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).