11-[(2,4-difluorophenyl)methyl]-15-ethyl-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

C23H16F2N2O2 — CID 25216916

IUPAC11-[(2,4-difluorophenyl)methyl]-15-ethyl-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
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1ccc(F)cc1F
InChIInChI=1S/C23H16F2N2O2/c1-2-13-5-8-19-17(10-13)20-16-4-3-9-26-22(16)29-23(28)21(20)27(19)12-14-6-7-15(24)11-18(14)25/h3-11H,2,12H2,1H3
InChIKeyFRNGWUVDERHQDS-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.18
Rot. Bonds3

About 11-[(2,4-difluorophenyl)methyl]-15-ethyl-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

11-[(2,4-difluorophenyl)methyl]-15-ethyl-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 25216916) has the molecular formula C23H16F2N2O2 and a molecular weight of 390.39 g/mol. Its IUPAC name is 11-[(2,4-difluorophenyl)methyl]-15-ethyl-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 Name11-[(2,4-difluorophenyl)methyl]-15-ethyl-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 CID25216916
Molecular FormulaC23H16F2N2O2
Molecular Weight390.39 g/mol
Exact Mass390.12
IUPAC Name11-[(2,4-difluorophenyl)methyl]-15-ethyl-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
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1ccc(F)cc1F
InChIInChI=1S/C23H16F2N2O2/c1-2-13-5-8-19-17(10-13)20-16-4-3-9-26-22(16)29-23(28)21(20)27(19)12-14-6-7-15(24)11-18(14)25/h3-11H,2,12H2,1H3
InChIKeyFRNGWUVDERHQDS-UHFFFAOYSA-N
XLogP5.18
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-[(2,4-difluorophenyl)methyl]-15-ethyl-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 11-[(2,4-difluorophenyl)methyl]-15-ethyl-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 11-[(2,4-difluorophenyl)methyl]-15-ethyl-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 25216916) is 11-[(2,4-difluorophenyl)methyl]-15-ethyl-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 11-[(2,4-difluorophenyl)methyl]-15-ethyl-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 11-[(2,4-difluorophenyl)methyl]-15-ethyl-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 CCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1ccc(F)cc1F.
What is the InChIKey of 11-[(2,4-difluorophenyl)methyl]-15-ethyl-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 FRNGWUVDERHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O2/c1-2-13-5-8-19-17(10-13)20-16-4-3-9-26-22(16)29-23(28)21(20)27(19)12-14-6-7-15(24)11-18(14)25/h3-11H,2,12H2,1H3.
What are the key properties of 11-[(2,4-difluorophenyl)methyl]-15-ethyl-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?
11-[(2,4-difluorophenyl)methyl]-15-ethyl-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 390.39 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2,4-difluorophenyl)methyl]-15-ethyl-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 25216916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).