12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one

C20H20FN3O — CID 54050961

IUPAC12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one
SMILESCc1nccn1CC1CC2CCCn3c2c(c2cc(F)ccc23)C1=O
InChIInChI=1S/C20H20FN3O/c1-12-22-6-8-23(12)11-14-9-13-3-2-7-24-17-5-4-15(21)10-16(17)18(19(13)24)20(14)25/h4-6,8,10,13-14H,2-3,7,9,11H2,1H3
InChIKeyLSVGCUDWDNWOHD-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.07
Rot. Bonds2

About 12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one

12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one (PubChem CID 54050961) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one.

Molecular Properties

Compound Name12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one
PubChem CID54050961
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one
SMILESCc1nccn1CC1CC2CCCn3c2c(c2cc(F)ccc23)C1=O
InChIInChI=1S/C20H20FN3O/c1-12-22-6-8-23(12)11-14-9-13-3-2-7-24-17-5-4-15(21)10-16(17)18(19(13)24)20(14)25/h4-6,8,10,13-14H,2-3,7,9,11H2,1H3
InChIKeyLSVGCUDWDNWOHD-UHFFFAOYSA-N
XLogP4.07
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one?
The IUPAC name of 12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one (CID 54050961) is 12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one.
What is the SMILES notation for 12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one?
The canonical SMILES for 12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one is Cc1nccn1CC1CC2CCCn3c2c(c2cc(F)ccc23)C1=O.
What is the InChIKey of 12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one?
The InChIKey is LSVGCUDWDNWOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-12-22-6-8-23(12)11-14-9-13-3-2-7-24-17-5-4-15(21)10-16(17)18(19(13)24)20(14)25/h4-6,8,10,13-14H,2-3,7,9,11H2,1H3.
What are the key properties of 12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one?
12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one has a molecular weight of 337.40 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-8-one is sourced from PubChem (CID 54050961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).