2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one

C17H19N5OS — CID 97463160

IUPAC2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
SMILESO=c1cccnn1C[C@@H]1CN(Cc2ccsc2)Cc2nccn2C1
InChIInChI=1S/C17H19N5OS/c23-17-2-1-4-19-22(17)11-15-9-20(8-14-3-7-24-13-14)12-16-18-5-6-21(16)10-15/h1-7,13,15H,8-12H2/t15-/m1/s1
InChIKeyBPJVDZYUYXGPSR-OAHLLOKOSA-N
MW341.44 g/mol
LogP1.83
Rot. Bonds4

About 2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one

2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one (PubChem CID 97463160) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
PubChem CID97463160
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
SMILESO=c1cccnn1C[C@@H]1CN(Cc2ccsc2)Cc2nccn2C1
InChIInChI=1S/C17H19N5OS/c23-17-2-1-4-19-22(17)11-15-9-20(8-14-3-7-24-13-14)12-16-18-5-6-21(16)10-15/h1-7,13,15H,8-12H2/t15-/m1/s1
InChIKeyBPJVDZYUYXGPSR-OAHLLOKOSA-N
XLogP1.83
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one with MolForge

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Related Compounds

(6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462407
6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131662626
2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one
CID 131658566
2-[[(6R)-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
CID 97463181
2-[[(6R)-8-(pyrrolidine-1-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
CID 97463185
2-[[(6R)-8-(furan-2-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
CID 97463163
1-[[(6S)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 97462867
1-[[(6S)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 97462865
2-(cyclopropylmethyl)pyridazin-3-one
CID 72682825
(6R)-6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462518
2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126926812
1-[[8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155831111

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one?
The IUPAC name of 2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one (CID 97463160) is 2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one?
The canonical SMILES for 2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one is O=c1cccnn1C[C@@H]1CN(Cc2ccsc2)Cc2nccn2C1.
What is the InChIKey of 2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one?
The InChIKey is BPJVDZYUYXGPSR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19N5OS/c23-17-2-1-4-19-22(17)11-15-9-20(8-14-3-7-24-13-14)12-16-18-5-6-21(16)10-15/h1-7,13,15H,8-12H2/t15-/m1/s1.
What are the key properties of 2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one?
2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one has a molecular weight of 341.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 97463160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).