(6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C16H21N3O2 — CID 97462278

IUPAC(6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESC=CCOC[C@@H]1CN(Cc2ccco2)Cc2nccn2C1
InChIInChI=1S/C16H21N3O2/c1-2-7-20-13-14-9-18(11-15-4-3-8-21-15)12-16-17-5-6-19(16)10-14/h2-6,8,14H,1,7,9-13H2/t14-/m1/s1
InChIKeyKHQCWFWAGSITTJ-CQSZACIVSA-N
MW287.36 g/mol
LogP2.31
Rot. Bonds6

About (6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

(6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 97462278) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID97462278
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESC=CCOC[C@@H]1CN(Cc2ccco2)Cc2nccn2C1
InChIInChI=1S/C16H21N3O2/c1-2-7-20-13-14-9-18(11-15-4-3-8-21-15)12-16-17-5-6-19(16)10-14/h2-6,8,14H,1,7,9-13H2/t14-/m1/s1
InChIKeyKHQCWFWAGSITTJ-CQSZACIVSA-N
XLogP2.31
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(6S)-8-(furan-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]-N,N-dimethylmethanamine
CID 97381822
(7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463430
(6S)-6-(methoxymethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381728
(6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 97462310
(6R)-6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462518
(6S)-6-(methoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381732
6-(ethoxymethyl)-8-[(3-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 155876668
2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 97462312
6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131656390
7-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743188
6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155823894
6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131662626

Frequently Asked Questions

What is the IUPAC name of (6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of (6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 97462278) is (6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for (6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for (6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is C=CCOC[C@@H]1CN(Cc2ccco2)Cc2nccn2C1.
What is the InChIKey of (6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is KHQCWFWAGSITTJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-7-20-13-14-9-18(11-15-4-3-8-21-15)12-16-17-5-6-19(16)10-14/h2-6,8,14H,1,7,9-13H2/t14-/m1/s1.
What are the key properties of (6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
(6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 287.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-(furan-2-ylmethyl)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 97462278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).