3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

C21H22FN3O3 — CID 92594433

IUPAC3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)CCN(Cc1ccccc1F)CC3
InChIInChI=1S/C21H22FN3O3/c1-27-18-11-15-17(12-19(18)28-2)23-20-7-8-24(9-10-25(20)21(15)26)13-14-5-3-4-6-16(14)22/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyFPTRGVLKTYYRIX-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.61
Rot. Bonds4

About 3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (PubChem CID 92594433) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
PubChem CID92594433
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)CCN(Cc1ccccc1F)CC3
InChIInChI=1S/C21H22FN3O3/c1-27-18-11-15-17(12-19(18)28-2)23-20-7-8-24(9-10-25(20)21(15)26)13-14-5-3-4-6-16(14)22/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyFPTRGVLKTYYRIX-UHFFFAOYSA-N
XLogP2.61
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one with MolForge

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Related Compounds

8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92596034
3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92594426
8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92590627
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 58574781
3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 110244676
3-[(6-methyl-2-pyridinyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92561628
(1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058415
(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756694
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (CID 92594433) is 3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is COc1cc2nc3n(c(=O)c2cc1OC)CCN(Cc1ccccc1F)CC3.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The InChIKey is FPTRGVLKTYYRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-27-18-11-15-17(12-19(18)28-2)23-20-7-8-24(9-10-25(20)21(15)26)13-14-5-3-4-6-16(14)22/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one has a molecular weight of 383.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is sourced from PubChem (CID 92594433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).