16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one

C21H17FN2O3 — CID 54587397

IUPAC16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
SMILESCOc1ccc(C2C3=C(COC3=O)Nc3ccc4cc(C)[nH]c4c32)c(F)c1
InChIInChI=1S/C21H17FN2O3/c1-10-7-11-3-6-15-18(20(11)23-10)17(19-16(24-15)9-27-21(19)25)13-5-4-12(26-2)8-14(13)22/h3-8,17,23-24H,9H2,1-2H3
InChIKeyGROKLNQESBXTRY-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.99
Rot. Bonds2

About 16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one

16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one (PubChem CID 54587397) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is 16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one.

Molecular Properties

Compound Name16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
PubChem CID54587397
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
SMILESCOc1ccc(C2C3=C(COC3=O)Nc3ccc4cc(C)[nH]c4c32)c(F)c1
InChIInChI=1S/C21H17FN2O3/c1-10-7-11-3-6-15-18(20(11)23-10)17(19-16(24-15)9-27-21(19)25)13-5-4-12(26-2)8-14(13)22/h3-8,17,23-24H,9H2,1-2H3
InChIKeyGROKLNQESBXTRY-UHFFFAOYSA-N
XLogP3.99
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
The IUPAC name of 16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one (CID 54587397) is 16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one.
What is the SMILES notation for 16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
The canonical SMILES for 16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one is COc1ccc(C2C3=C(COC3=O)Nc3ccc4cc(C)[nH]c4c32)c(F)c1.
What is the InChIKey of 16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
The InChIKey is GROKLNQESBXTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c1-10-7-11-3-6-15-18(20(11)23-10)17(19-16(24-15)9-27-21(19)25)13-5-4-12(26-2)8-14(13)22/h3-8,17,23-24H,9H2,1-2H3.
What are the key properties of 16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one has a molecular weight of 364.38 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one is sourced from PubChem (CID 54587397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).