(11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate

C25H24FN8O4- — CID 165017766

IUPAC(11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate
SMILESCCOC(=O)Nc1ccc(-c2c3nc4c(cnn4c2N)/C([O-])=N\C[C@H](C)Oc2ncc(F)cc2CN3)cc1
InChIInChI=1S/C25H25FN8O4/c1-3-37-25(36)32-17-6-4-14(5-7-17)19-20(27)34-22-18(12-31-34)23(35)29-9-13(2)38-24-15(8-16(26)11-30-24)10-28-21(19)33-22/h4-8,11-13H,3,9-10,27H2,1-2H3,(H,28,33)(H,29,35)(H,32,36)/p-1/t13-/m0/s1
InChIKeyCFUDDLQZIXZJOA-ZDUSSCGKSA-M
MW519.52 g/mol
LogP2.58
Rot. Bonds3

About (11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate

(11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate (PubChem CID 165017766) has the molecular formula C25H24FN8O4- and a molecular weight of 519.52 g/mol. Its IUPAC name is (11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate.

Molecular Properties

Compound Name(11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate
PubChem CID165017766
Molecular FormulaC25H24FN8O4-
Molecular Weight519.52 g/mol
Exact Mass519.19
IUPAC Name(11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate
SMILESCCOC(=O)Nc1ccc(-c2c3nc4c(cnn4c2N)/C([O-])=N\C[C@H](C)Oc2ncc(F)cc2CN3)cc1
InChIInChI=1S/C25H25FN8O4/c1-3-37-25(36)32-17-6-4-14(5-7-17)19-20(27)34-22-18(12-31-34)23(35)29-9-13(2)38-24-15(8-16(26)11-30-24)10-28-21(19)33-22/h4-8,11-13H,3,9-10,27H2,1-2H3,(H,28,33)(H,29,35)(H,32,36)/p-1/t13-/m0/s1
InChIKeyCFUDDLQZIXZJOA-ZDUSSCGKSA-M
XLogP2.58
TPSA164.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate?
The IUPAC name of (11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate (CID 165017766) is (11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate.
What is the SMILES notation for (11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate?
The canonical SMILES for (11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate is CCOC(=O)Nc1ccc(-c2c3nc4c(cnn4c2N)/C([O-])=N\C[C@H](C)Oc2ncc(F)cc2CN3)cc1.
What is the InChIKey of (11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate?
The InChIKey is CFUDDLQZIXZJOA-ZDUSSCGKSA-M. The full InChI is InChI=1S/C25H25FN8O4/c1-3-37-25(36)32-17-6-4-14(5-7-17)19-20(27)34-22-18(12-31-34)23(35)29-9-13(2)38-24-15(8-16(26)11-30-24)10-28-21(19)33-22/h4-8,11-13H,3,9-10,27H2,1-2H3,(H,28,33)(H,29,35)(H,32,36)/p-1/t13-/m0/s1.
What are the key properties of (11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate?
(11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate has a molecular weight of 519.52 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-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),5,7,13,15(22),16,19-octaen-14-olate is sourced from PubChem (CID 165017766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).