4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one

C21H19F2N3O3 — CID 118137773

IUPAC4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
SMILESCn1cc2c(cc1=O)OCCCCc1cc(F)cc(F)c1Oc1ncc(N)cc1-2
InChIInChI=1S/C21H19F2N3O3/c1-26-11-16-15-8-14(24)10-25-21(15)29-20-12(6-13(22)7-17(20)23)4-2-3-5-28-18(16)9-19(26)27/h6-11H,2-5,24H2,1H3
InChIKeyQVOZSMOBUBJYMX-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.82
Rot. Bonds

About 4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one

4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one (PubChem CID 118137773) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one.

Molecular Properties

Compound Name4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
PubChem CID118137773
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
SMILESCn1cc2c(cc1=O)OCCCCc1cc(F)cc(F)c1Oc1ncc(N)cc1-2
InChIInChI=1S/C21H19F2N3O3/c1-26-11-16-15-8-14(24)10-25-21(15)29-20-12(6-13(22)7-17(20)23)4-2-3-5-28-18(16)9-19(26)27/h6-11H,2-5,24H2,1H3
InChIKeyQVOZSMOBUBJYMX-UHFFFAOYSA-N
XLogP3.82
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
The IUPAC name of 4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one (CID 118137773) is 4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one.
What is the SMILES notation for 4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
The canonical SMILES for 4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one is Cn1cc2c(cc1=O)OCCCCc1cc(F)cc(F)c1Oc1ncc(N)cc1-2.
What is the InChIKey of 4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
The InChIKey is QVOZSMOBUBJYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-26-11-16-15-8-14(24)10-25-21(15)29-20-12(6-13(22)7-17(20)23)4-2-3-5-28-18(16)9-19(26)27/h6-11H,2-5,24H2,1H3.
What are the key properties of 4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one has a molecular weight of 399.40 g/mol, XLogP of 3.82, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one is sourced from PubChem (CID 118137773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).