(6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C20H27N3O — CID 97474391

IUPAC(6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESc1ccc(CCN2Cc3cncn3C[C@H](COCC3CC3)C2)cc1
InChIInChI=1S/C20H27N3O/c1-2-4-17(5-3-1)8-9-22-11-19(15-24-14-18-6-7-18)12-23-16-21-10-20(23)13-22/h1-5,10,16,18-19H,6-9,11-15H2/t19-/m1/s1
InChIKeyKOWHMWVMHBYBGD-LJQANCHMSA-N
MW325.46 g/mol
LogP2.98
Rot. Bonds7

About (6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

(6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97474391) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is (6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97474391
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name(6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESc1ccc(CCN2Cc3cncn3C[C@H](COCC3CC3)C2)cc1
InChIInChI=1S/C20H27N3O/c1-2-4-17(5-3-1)8-9-22-11-19(15-24-14-18-6-7-18)12-23-16-21-10-20(23)13-22/h1-5,10,16,18-19H,6-9,11-15H2/t19-/m1/s1
InChIKeyKOWHMWVMHBYBGD-LJQANCHMSA-N
XLogP2.98
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(methoxymethyl)-8-(2-phenylmethoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 131642905
6-(cyclopropylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155855681
(6S)-6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97474643
1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
CID 97474682
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
6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155838044
5-(cyclopropylmethoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 131640574
1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
CID 133141687
8-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155845980
(6R)-8-[(5-methylfuran-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97477287
(7R)-7-methoxy-5-(2-phenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124795614

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of (6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97474391) is (6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for (6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for (6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is c1ccc(CCN2Cc3cncn3C[C@H](COCC3CC3)C2)cc1.
What is the InChIKey of (6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is KOWHMWVMHBYBGD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27N3O/c1-2-4-17(5-3-1)8-9-22-11-19(15-24-14-18-6-7-18)12-23-16-21-10-20(23)13-22/h1-5,10,16,18-19H,6-9,11-15H2/t19-/m1/s1.
What are the key properties of (6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
(6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 325.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97474391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).