11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one

C19H11F2N3O2 — CID 137192278

IUPAC11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
SMILESO=c1oc2ccccc2c2c1C(c1ccc(F)c(F)c1)c1cn[nH]c1N2
InChIInChI=1S/C19H11F2N3O2/c20-12-6-5-9(7-13(12)21)15-11-8-22-24-18(11)23-17-10-3-1-2-4-14(10)26-19(25)16(15)17/h1-8,15H,(H2,22,23,24)
InChIKeyUEBOXLQEBYUPHE-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.03
Rot. Bonds1

About 11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one

11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one (PubChem CID 137192278) has the molecular formula C19H11F2N3O2 and a molecular weight of 351.31 g/mol. Its IUPAC name is 11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one.

Molecular Properties

Compound Name11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
PubChem CID137192278
Molecular FormulaC19H11F2N3O2
Molecular Weight351.31 g/mol
Exact Mass351.08
IUPAC Name11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
SMILESO=c1oc2ccccc2c2c1C(c1ccc(F)c(F)c1)c1cn[nH]c1N2
InChIInChI=1S/C19H11F2N3O2/c20-12-6-5-9(7-13(12)21)15-11-8-22-24-18(11)23-17-10-3-1-2-4-14(10)26-19(25)16(15)17/h1-8,15H,(H2,22,23,24)
InChIKeyUEBOXLQEBYUPHE-UHFFFAOYSA-N
XLogP4.03
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one with MolForge

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Related Compounds

(11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
CID 137085351
2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one
CID 137019051
11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione
CID 139030793
2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one
CID 164576350
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039
4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile
CID 139030803
(4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione
CID 2476563
13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 2945209
methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037853
(13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 7345628
12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione
CID 156905714
(13R)-13-(4-heptoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 98221934

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one?
The IUPAC name of 11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one (CID 137192278) is 11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one.
What is the SMILES notation for 11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one?
The canonical SMILES for 11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one is O=c1oc2ccccc2c2c1C(c1ccc(F)c(F)c1)c1cn[nH]c1N2.
What is the InChIKey of 11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one?
The InChIKey is UEBOXLQEBYUPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N3O2/c20-12-6-5-9(7-13(12)21)15-11-8-22-24-18(11)23-17-10-3-1-2-4-14(10)26-19(25)16(15)17/h1-8,15H,(H2,22,23,24).
What are the key properties of 11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one?
11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one has a molecular weight of 351.31 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one is sourced from PubChem (CID 137192278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).