8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C15H18FN3O3S — CID 131654793

IUPAC8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCOCC1CN(S(=O)(=O)c2ccc(F)cc2)Cc2nccn2C1
InChIInChI=1S/C15H18FN3O3S/c1-22-11-12-8-18-7-6-17-15(18)10-19(9-12)23(20,21)14-4-2-13(16)3-5-14/h2-7,12H,8-11H2,1H3
InChIKeyXJWBWWWEWWILQS-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.49
Rot. Bonds4

About 8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 131654793) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is 8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID131654793
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Name8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCOCC1CN(S(=O)(=O)c2ccc(F)cc2)Cc2nccn2C1
InChIInChI=1S/C15H18FN3O3S/c1-22-11-12-8-18-7-6-17-15(18)10-19(9-12)23(20,21)14-4-2-13(16)3-5-14/h2-7,12H,8-11H2,1H3
InChIKeyXJWBWWWEWWILQS-UHFFFAOYSA-N
XLogP1.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462215
(6R)-8-(benzenesulfonyl)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462213
(6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462257
1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine
CID 63978614
5-(benzenesulfonyl)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 134076147
6-(methoxymethyl)-N,N-dimethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131646208
(6S)-6-(methoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381732
8-methylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 134069034
(6S)-6-(methoxymethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381728
8-cyclopropylsulfonyl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131660169
N-[(8-cyclopropylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]-N-ethylethanamine
CID 134069048
2-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155829124

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 131654793) is 8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is COCC1CN(S(=O)(=O)c2ccc(F)cc2)Cc2nccn2C1.
What is the InChIKey of 8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is XJWBWWWEWWILQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c1-22-11-12-8-18-7-6-17-15(18)10-19(9-12)23(20,21)14-4-2-13(16)3-5-14/h2-7,12H,8-11H2,1H3.
What are the key properties of 8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 339.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 131654793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).