4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

C20H23F2N5O3 — CID 130227450

IUPAC4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESCN(C)CC(=O)N1CCN2c3cc(OCc4ccc(F)c(F)c4)nc(=O)n3CC2C1
InChIInChI=1S/C20H23F2N5O3/c1-24(2)11-19(28)25-5-6-26-14(9-25)10-27-18(26)8-17(23-20(27)29)30-12-13-3-4-15(21)16(22)7-13/h3-4,7-8,14H,5-6,9-12H2,1-2H3
InChIKeyYCRDQKBUVCIITE-UHFFFAOYSA-N
MW419.43 g/mol
LogP0.69
Rot. Bonds5

About 4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (PubChem CID 130227450) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
PubChem CID130227450
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Name4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESCN(C)CC(=O)N1CCN2c3cc(OCc4ccc(F)c(F)c4)nc(=O)n3CC2C1
InChIInChI=1S/C20H23F2N5O3/c1-24(2)11-19(28)25-5-6-26-14(9-25)10-27-18(26)8-17(23-20(27)29)30-12-13-3-4-15(21)16(22)7-13/h3-4,7-8,14H,5-6,9-12H2,1-2H3
InChIKeyYCRDQKBUVCIITE-UHFFFAOYSA-N
XLogP0.69
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate
CID 130226972
4-[(3,4-difluorophenyl)methoxy]-11-methylsulfonyl-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232691
5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 130227020
4-[(3,4-difluorophenyl)methoxy]-11-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130251408
tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate
CID 140798608
5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile
CID 130233334
(2S)-7-[(3,4-difluorophenyl)methoxy]-1,2-dimethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 86728343
4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
CID 145002834
4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232661
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951
5-[(6,11-dioxo-11λ4-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 130233339
2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
CID 130232693

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (CID 130227450) is 4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is CN(C)CC(=O)N1CCN2c3cc(OCc4ccc(F)c(F)c4)nc(=O)n3CC2C1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The InChIKey is YCRDQKBUVCIITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O3/c1-24(2)11-19(28)25-5-6-26-14(9-25)10-27-18(26)8-17(23-20(27)29)30-12-13-3-4-15(21)16(22)7-13/h3-4,7-8,14H,5-6,9-12H2,1-2H3.
What are the key properties of 4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one has a molecular weight of 419.43 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 130227450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).