6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile

C21H21N5O — CID 97477938

IUPAC6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(OC[C@@H]2CN(Cc3ccccc3)Cc3cncn3C2)nc1
InChIInChI=1S/C21H21N5O/c22-8-18-6-7-21(24-9-18)27-15-19-12-25(11-17-4-2-1-3-5-17)14-20-10-23-16-26(20)13-19/h1-7,9-10,16,19H,11-15H2/t19-/m1/s1
InChIKeyMHQHUODZLVTKJI-LJQANCHMSA-N
MW359.43 g/mol
LogP2.86
Rot. Bonds5

About 6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile

6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile (PubChem CID 97477938) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile
PubChem CID97477938
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(OC[C@@H]2CN(Cc3ccccc3)Cc3cncn3C2)nc1
InChIInChI=1S/C21H21N5O/c22-8-18-6-7-21(24-9-18)27-15-19-12-25(11-17-4-2-1-3-5-17)14-20-10-23-16-26(20)13-19/h1-7,9-10,16,19H,11-15H2/t19-/m1/s1
InChIKeyMHQHUODZLVTKJI-LJQANCHMSA-N
XLogP2.86
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile
CID 97476153
(6R)-6-[(5-cyano-2-pyridinyl)oxymethyl]-N,N-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide
CID 97477248
6-[(8-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 155825694
4-[(1-benzylazetidin-3-yl)methoxy]benzonitrile
CID 141369171
2-methyl-4-[[(6R)-6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
CID 97476138
(6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97474391
6-(methoxymethyl)-8-(2-phenylmethoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 131642905
(6R)-8-[(2-fluorophenyl)methyl]-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97487643
6-(cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 131648823
N,N-dimethyl-2-[[(6R)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]acetamide
CID 97485733
N,N-dimethyl-2-[[(6R)-8-[(3-methylphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]acetamide
CID 97484377
2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
CID 131653975

Frequently Asked Questions

What is the IUPAC name of 6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile (CID 97477938) is 6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile is N#Cc1ccc(OC[C@@H]2CN(Cc3ccccc3)Cc3cncn3C2)nc1.
What is the InChIKey of 6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile?
The InChIKey is MHQHUODZLVTKJI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21N5O/c22-8-18-6-7-21(24-9-18)27-15-19-12-25(11-17-4-2-1-3-5-17)14-20-10-23-16-26(20)13-19/h1-7,9-10,16,19H,11-15H2/t19-/m1/s1.
What are the key properties of 6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile?
6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6R)-8-benzyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 97477938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).