(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile

C20H19FN6O3 — CID 171443378

IUPAC(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile
SMILESCCN1Cc2c(ccc(F)c2C#N)O[C@@H](C)COC(=O)c2c(N)nn3ccc1nc23
InChIInChI=1S/C20H19FN6O3/c1-3-26-9-13-12(8-22)14(21)4-5-15(13)30-11(2)10-29-20(28)17-18(23)25-27-7-6-16(26)24-19(17)27/h4-7,11H,3,9-10H2,1-2H3,(H2,23,25)/t11-/m0/s1
InChIKeyQCSPHKYKAODHGS-NSHDSACASA-N
MW410.41 g/mol
LogP2.29
Rot. Bonds1

About (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile

(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile (PubChem CID 171443378) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile.

Molecular Properties

Compound Name(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile
PubChem CID171443378
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile
SMILESCCN1Cc2c(ccc(F)c2C#N)O[C@@H](C)COC(=O)c2c(N)nn3ccc1nc23
InChIInChI=1S/C20H19FN6O3/c1-3-26-9-13-12(8-22)14(21)4-5-15(13)30-11(2)10-29-20(28)17-18(23)25-27-7-6-16(26)24-19(17)27/h4-7,11H,3,9-10H2,1-2H3,(H2,23,25)/t11-/m0/s1
InChIKeyQCSPHKYKAODHGS-NSHDSACASA-N
XLogP2.29
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile?
The IUPAC name of (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile (CID 171443378) is (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile.
What is the SMILES notation for (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile?
The canonical SMILES for (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile is CCN1Cc2c(ccc(F)c2C#N)O[C@@H](C)COC(=O)c2c(N)nn3ccc1nc23.
What is the InChIKey of (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile?
The InChIKey is QCSPHKYKAODHGS-NSHDSACASA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-3-26-9-13-12(8-22)14(21)4-5-15(13)30-11(2)10-29-20(28)17-18(23)25-27-7-6-16(26)24-19(17)27/h4-7,11H,3,9-10H2,1-2H3,(H2,23,25)/t11-/m0/s1.
What are the key properties of (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile?
(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile has a molecular weight of 410.41 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10,13-dioxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile is sourced from PubChem (CID 171443378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).