4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

C22H13F3N2O2 — CID 25216914

IUPAC4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESCc1cc2c3c4cc(F)cnc4oc(=O)c3n(Cc3ccccc3F)c2cc1F
InChIInChI=1S/C22H13F3N2O2/c1-11-6-14-18(8-17(11)25)27(10-12-4-2-3-5-16(12)24)20-19(14)15-7-13(23)9-26-21(15)29-22(20)28/h2-9H,10H2,1H3
InChIKeyZBKBOXUXDIQBKZ-UHFFFAOYSA-N
MW394.35 g/mol
LogP5.07
Rot. Bonds2

About 4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (PubChem CID 25216914) has the molecular formula C22H13F3N2O2 and a molecular weight of 394.35 g/mol. Its IUPAC name is 4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.

Molecular Properties

Compound Name4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
PubChem CID25216914
Molecular FormulaC22H13F3N2O2
Molecular Weight394.35 g/mol
Exact Mass394.09
IUPAC Name4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESCc1cc2c3c4cc(F)cnc4oc(=O)c3n(Cc3ccccc3F)c2cc1F
InChIInChI=1S/C22H13F3N2O2/c1-11-6-14-18(8-17(11)25)27(10-12-4-2-3-5-16(12)24)20-19(14)15-7-13(23)9-26-21(15)29-22(20)28/h2-9H,10H2,1H3
InChIKeyZBKBOXUXDIQBKZ-UHFFFAOYSA-N
XLogP5.07
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.35
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The IUPAC name of 4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (CID 25216914) is 4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.
What is the SMILES notation for 4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The canonical SMILES for 4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is Cc1cc2c3c4cc(F)cnc4oc(=O)c3n(Cc3ccccc3F)c2cc1F.
What is the InChIKey of 4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The InChIKey is ZBKBOXUXDIQBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O2/c1-11-6-14-18(8-17(11)25)27(10-12-4-2-3-5-16(12)24)20-19(14)15-7-13(23)9-26-21(15)29-22(20)28/h2-9H,10H2,1H3.
What are the key properties of 4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one has a molecular weight of 394.35 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-difluoro-11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is sourced from PubChem (CID 25216914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).