19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one

C21H21FN4O3 — CID 123185551

IUPAC19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one
SMILESCCc1onc2c1-c1cnc(N)c(c1)OC(C)c1cc(F)ccc1C(=O)N(C)C2
InChIInChI=1S/C21H21FN4O3/c1-4-17-19-12-7-18(20(23)24-9-12)28-11(2)15-8-13(22)5-6-14(15)21(27)26(3)10-16(19)25-29-17/h5-9,11H,4,10H2,1-3H3,(H2,23,24)
InChIKeyUUVLKEFFIFAFOK-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.75
Rot. Bonds1

About 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one

19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one (PubChem CID 123185551) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one.

Molecular Properties

Compound Name19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one
PubChem CID123185551
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one
SMILESCCc1onc2c1-c1cnc(N)c(c1)OC(C)c1cc(F)ccc1C(=O)N(C)C2
InChIInChI=1S/C21H21FN4O3/c1-4-17-19-12-7-18(20(23)24-9-12)28-11(2)15-8-13(22)5-6-14(15)21(27)26(3)10-16(19)25-29-17/h5-9,11H,4,10H2,1-3H3,(H2,23,24)
InChIKeyUUVLKEFFIFAFOK-UHFFFAOYSA-N
XLogP3.75
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one?
The IUPAC name of 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one (CID 123185551) is 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one.
What is the SMILES notation for 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one?
The canonical SMILES for 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one is CCc1onc2c1-c1cnc(N)c(c1)OC(C)c1cc(F)ccc1C(=O)N(C)C2.
What is the InChIKey of 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one?
The InChIKey is UUVLKEFFIFAFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-4-17-19-12-7-18(20(23)24-9-12)28-11(2)15-8-13(22)5-6-14(15)21(27)26(3)10-16(19)25-29-17/h5-9,11H,4,10H2,1-3H3,(H2,23,24).
What are the key properties of 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one?
19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one has a molecular weight of 396.42 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-4,17-dioxa-5,8,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one is sourced from PubChem (CID 123185551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).