(6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C17H23N3O3S — CID 97462257

IUPAC(6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCCOC[C@H]1CN(S(=O)(=O)c2cccc(C)c2)Cc2nccn2C1
InChIInChI=1S/C17H23N3O3S/c1-3-23-13-15-10-19-8-7-18-17(19)12-20(11-15)24(21,22)16-6-4-5-14(2)9-16/h4-9,15H,3,10-13H2,1-2H3/t15-/m1/s1
InChIKeyRHQZVOOSHAHVKI-OAHLLOKOSA-N
MW349.46 g/mol
LogP2.05
Rot. Bonds5

About (6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

(6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 97462257) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID97462257
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCCOC[C@H]1CN(S(=O)(=O)c2cccc(C)c2)Cc2nccn2C1
InChIInChI=1S/C17H23N3O3S/c1-3-23-13-15-10-19-8-7-18-17(19)12-20(11-15)24(21,22)16-6-4-5-14(2)9-16/h4-9,15H,3,10-13H2,1-2H3/t15-/m1/s1
InChIKeyRHQZVOOSHAHVKI-OAHLLOKOSA-N
XLogP2.05
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of (6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 97462257) is (6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for (6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for (6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is CCOC[C@H]1CN(S(=O)(=O)c2cccc(C)c2)Cc2nccn2C1.
What is the InChIKey of (6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is RHQZVOOSHAHVKI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-3-23-13-15-10-19-8-7-18-17(19)12-20(11-15)24(21,22)16-6-4-5-14(2)9-16/h4-9,15H,3,10-13H2,1-2H3/t15-/m1/s1.
What are the key properties of (6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
(6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 349.46 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(ethoxymethyl)-8-(3-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 97462257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).