19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one

C20H20FN5O3 — CID 78161690

IUPAC19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one
SMILESCCc1noc2c1-c1cnc(N)c(n1)OC(C)c1cc(F)ccc1C(=O)N(C)C2
InChIInChI=1S/C20H20FN5O3/c1-4-14-17-15-8-23-18(22)19(24-15)28-10(2)13-7-11(21)5-6-12(13)20(27)26(3)9-16(17)29-25-14/h5-8,10H,4,9H2,1-3H3,(H2,22,23)
InChIKeyJYULZECSRFPASB-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.14
Rot. Bonds1

About 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one

19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one (PubChem CID 78161690) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one.

Molecular Properties

Compound Name19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one
PubChem CID78161690
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one
SMILESCCc1noc2c1-c1cnc(N)c(n1)OC(C)c1cc(F)ccc1C(=O)N(C)C2
InChIInChI=1S/C20H20FN5O3/c1-4-14-17-15-8-23-18(22)19(24-15)28-10(2)13-7-11(21)5-6-12(13)20(27)26(3)9-16(17)29-25-14/h5-8,10H,4,9H2,1-3H3,(H2,22,23)
InChIKeyJYULZECSRFPASB-UHFFFAOYSA-N
XLogP3.14
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-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-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one?
The IUPAC name of 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one (CID 78161690) is 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one.
What is the SMILES notation for 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one?
The canonical SMILES for 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one is CCc1noc2c1-c1cnc(N)c(n1)OC(C)c1cc(F)ccc1C(=O)N(C)C2.
What is the InChIKey of 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one?
The InChIKey is JYULZECSRFPASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-4-14-17-15-8-23-18(22)19(24-15)28-10(2)13-7-11(21)5-6-12(13)20(27)26(3)9-16(17)29-25-14/h5-8,10H,4,9H2,1-3H3,(H2,22,23).
What are the key properties of 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one?
19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one has a molecular weight of 397.41 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-amino-3-ethyl-13-fluoro-8,16-dimethyl-5,17-dioxa-4,8,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one is sourced from PubChem (CID 78161690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).