(11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one

C36H31F2N7O2 — CID 170014164

IUPAC(11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one
SMILESC[C@H]1CNC(=O)c2cnn3c(N(Cc4ccccc4)Cc4ccccc4)c(-c4ccc(F)cc4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C36H31F2N7O2/c1-23-17-40-34(46)30-20-42-45-33(30)43-32(39-18-27-16-29(38)19-41-35(27)47-23)31(26-12-14-28(37)15-13-26)36(45)44(21-24-8-4-2-5-9-24)22-25-10-6-3-7-11-25/h2-16,19-20,23H,17-18,21-22H2,1H3,(H,39,43)(H,40,46)/t23-/m0/s1
InChIKeyYEPBPBJWQQEXMP-QHCPKHFHSA-N
MW631.69 g/mol
LogP6.40
Rot. Bonds6

About (11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one

(11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one (PubChem CID 170014164) has the molecular formula C36H31F2N7O2 and a molecular weight of 631.69 g/mol. Its IUPAC name is (11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one.

Molecular Properties

Compound Name(11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one
PubChem CID170014164
Molecular FormulaC36H31F2N7O2
Molecular Weight631.69 g/mol
Exact Mass631.25
IUPAC Name(11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one
SMILESC[C@H]1CNC(=O)c2cnn3c(N(Cc4ccccc4)Cc4ccccc4)c(-c4ccc(F)cc4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C36H31F2N7O2/c1-23-17-40-34(46)30-20-42-45-33(30)43-32(39-18-27-16-29(38)19-41-35(27)47-23)31(26-12-14-28(37)15-13-26)36(45)44(21-24-8-4-2-5-9-24)22-25-10-6-3-7-11-25/h2-16,19-20,23H,17-18,21-22H2,1H3,(H,39,43)(H,40,46)/t23-/m0/s1
InChIKeyYEPBPBJWQQEXMP-QHCPKHFHSA-N
XLogP6.40
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one?
The IUPAC name of (11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one (CID 170014164) is (11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one.
What is the SMILES notation for (11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one?
The canonical SMILES for (11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one is C[C@H]1CNC(=O)c2cnn3c(N(Cc4ccccc4)Cc4ccccc4)c(-c4ccc(F)cc4)c(nc23)NCc2cc(F)cnc2O1.
What is the InChIKey of (11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one?
The InChIKey is YEPBPBJWQQEXMP-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H31F2N7O2/c1-23-17-40-34(46)30-20-42-45-33(30)43-32(39-18-27-16-29(38)19-41-35(27)47-23)31(26-12-14-28(37)15-13-26)36(45)44(21-24-8-4-2-5-9-24)22-25-10-6-3-7-11-25/h2-16,19-20,23H,17-18,21-22H2,1H3,(H,39,43)(H,40,46)/t23-/m0/s1.
What are the key properties of (11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one?
(11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one has a molecular weight of 631.69 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-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-heptaen-14-one is sourced from PubChem (CID 170014164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).