17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one

C25H27FN2O4 — CID 142184743

IUPAC17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one
SMILESCOc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3CC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O4/c1-31-18-12-16-10-11-27-24(23(16)22(13-18)32-2)19-4-3-5-20(25(27)30)28(19)14-21(29)15-6-8-17(26)9-7-15/h6-9,12-13,19-20,24H,3-5,10-11,14H2,1-2H3
InChIKeyHQKBZLCSDQMBIN-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.39
Rot. Bonds5

About 17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one

17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one (PubChem CID 142184743) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one.

Molecular Properties

Compound Name17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one
PubChem CID142184743
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one
SMILESCOc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3CC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O4/c1-31-18-12-16-10-11-27-24(23(16)22(13-18)32-2)19-4-3-5-20(25(27)30)28(19)14-21(29)15-6-8-17(26)9-7-15/h6-9,12-13,19-20,24H,3-5,10-11,14H2,1-2H3
InChIKeyHQKBZLCSDQMBIN-UHFFFAOYSA-N
XLogP3.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one with MolForge

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Related Compounds

1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
CID 11612932
1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 24860365
N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide
CID 10179188
1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione
CID 11669966
1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-[(1S,2R)-1-hydroxy-2-methylcyclohexyl]ethane-1,2-dione
CID 71663319
5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one
CID 142184570
1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione
CID 59099971
N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide
CID 139080385
N-(3,4-difluorophenyl)-6-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-sulfonamide
CID 10161855
1-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone chloride
CID 53351715
4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one
CID 142184718
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4651067

Frequently Asked Questions

What is the IUPAC name of 17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one?
The IUPAC name of 17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one (CID 142184743) is 17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one.
What is the SMILES notation for 17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one?
The canonical SMILES for 17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one is COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3CC(=O)c1ccc(F)cc1.
What is the InChIKey of 17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one?
The InChIKey is HQKBZLCSDQMBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-31-18-12-16-10-11-27-24(23(16)22(13-18)32-2)19-4-3-5-20(25(27)30)28(19)14-21(29)15-6-8-17(26)9-7-15/h6-9,12-13,19-20,24H,3-5,10-11,14H2,1-2H3.
What are the key properties of 17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one?
17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one has a molecular weight of 438.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one is sourced from PubChem (CID 142184743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).