(11S)-19-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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

C37H31FN8O2 — CID 168841870

IUPAC(11S)-19-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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(Cc4ccccc4)Cc4ccccc4)c(-c4ccccc4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C37H31FN8O2/c1-24-19-41-35(47)32-30(18-39)44-46-34(32)43-33(40-20-28-17-29(38)21-42-36(28)48-24)31(27-15-9-4-10-16-27)37(46)45(22-25-11-5-2-6-12-25)23-26-13-7-3-8-14-26/h2-17,21,24H,19-20,22-23H2,1H3,(H,40,43)(H,41,47)/t24-/m0/s1
InChIKeySXXASASSYRQPBP-DEOSSOPVSA-N
MW638.71 g/mol
LogP6.13
Rot. Bonds6

About (11S)-19-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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 168841870) has the molecular formula C37H31FN8O2 and a molecular weight of 638.71 g/mol. Its IUPAC name is (11S)-19-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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 CID168841870
Molecular FormulaC37H31FN8O2
Molecular Weight638.71 g/mol
Exact Mass638.26
IUPAC Name(11S)-19-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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(Cc4ccccc4)Cc4ccccc4)c(-c4ccccc4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C37H31FN8O2/c1-24-19-41-35(47)32-30(18-39)44-46-34(32)43-33(40-20-28-17-29(38)21-42-36(28)48-24)31(27-15-9-4-10-16-27)37(46)45(22-25-11-5-2-6-12-25)23-26-13-7-3-8-14-26/h2-17,21,24H,19-20,22-23H2,1H3,(H,40,43)(H,41,47)/t24-/m0/s1
InChIKeySXXASASSYRQPBP-DEOSSOPVSA-N
XLogP6.13
TPSA120.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (11S)-19-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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 168841870) is (11S)-19-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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(Cc4ccccc4)Cc4ccccc4)c(-c4ccccc4)c(nc23)NCc2cc(F)cnc2O1.
What is the InChIKey of (11S)-19-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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 SXXASASSYRQPBP-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H31FN8O2/c1-24-19-41-35(47)32-30(18-39)44-46-34(32)43-33(40-20-28-17-29(38)21-42-36(28)48-24)31(27-15-9-4-10-16-27)37(46)45(22-25-11-5-2-6-12-25)23-26-13-7-3-8-14-26/h2-17,21,24H,19-20,22-23H2,1H3,(H,40,43)(H,41,47)/t24-/m0/s1.
What are the key properties of (11S)-19-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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 638.71 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-19-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-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 168841870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).