(11S)-19-amino-20-(4-aminophenyl)-6-fluoro-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

C22H21FN8O2 — CID 168841808

IUPAC(11S)-19-amino-20-(4-aminophenyl)-6-fluoro-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)c(-c4ccc(N)cc4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C22H21FN8O2/c1-11-7-27-21(32)16-10-29-31-18(25)17(12-2-4-15(24)5-3-12)19(30-20(16)31)26-8-13-6-14(23)9-28-22(13)33-11/h2-6,9-11H,7-8,24-25H2,1H3,(H,26,30)(H,27,32)/t11-/m0/s1
InChIKeyJBBBHABJYVFIKN-NSHDSACASA-N
MW448.46 g/mol
LogP2.22
Rot. Bonds1

About (11S)-19-amino-20-(4-aminophenyl)-6-fluoro-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-amino-20-(4-aminophenyl)-6-fluoro-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 168841808) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is (11S)-19-amino-20-(4-aminophenyl)-6-fluoro-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-amino-20-(4-aminophenyl)-6-fluoro-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 CID168841808
Molecular FormulaC22H21FN8O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC Name(11S)-19-amino-20-(4-aminophenyl)-6-fluoro-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)c(-c4ccc(N)cc4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C22H21FN8O2/c1-11-7-27-21(32)16-10-29-31-18(25)17(12-2-4-15(24)5-3-12)19(30-20(16)31)26-8-13-6-14(23)9-28-22(13)33-11/h2-6,9-11H,7-8,24-25H2,1H3,(H,26,30)(H,27,32)/t11-/m0/s1
InChIKeyJBBBHABJYVFIKN-NSHDSACASA-N
XLogP2.22
TPSA145.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (11S)-19-amino-20-(4-aminophenyl)-6-fluoro-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

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Frequently Asked Questions

What is the IUPAC name of (11S)-19-amino-20-(4-aminophenyl)-6-fluoro-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-amino-20-(4-aminophenyl)-6-fluoro-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 168841808) is (11S)-19-amino-20-(4-aminophenyl)-6-fluoro-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-amino-20-(4-aminophenyl)-6-fluoro-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-amino-20-(4-aminophenyl)-6-fluoro-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)c(-c4ccc(N)cc4)c(nc23)NCc2cc(F)cnc2O1.
What is the InChIKey of (11S)-19-amino-20-(4-aminophenyl)-6-fluoro-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 JBBBHABJYVFIKN-NSHDSACASA-N. The full InChI is InChI=1S/C22H21FN8O2/c1-11-7-27-21(32)16-10-29-31-18(25)17(12-2-4-15(24)5-3-12)19(30-20(16)31)26-8-13-6-14(23)9-28-22(13)33-11/h2-6,9-11H,7-8,24-25H2,1H3,(H,26,30)(H,27,32)/t11-/m0/s1.
What are the key properties of (11S)-19-amino-20-(4-aminophenyl)-6-fluoro-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-amino-20-(4-aminophenyl)-6-fluoro-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 448.46 g/mol, XLogP of 2.22, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-19-amino-20-(4-aminophenyl)-6-fluoro-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 168841808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).