[(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone

C17H20N6O2 — CID 97463144

IUPAC[(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone
SMILESCc1nc(C)n(C[C@@H]2CN(C(=O)c3ccco3)Cc3nccn3C2)n1
InChIInChI=1S/C17H20N6O2/c1-12-19-13(2)23(20-12)10-14-8-21-6-5-18-16(21)11-22(9-14)17(24)15-4-3-7-25-15/h3-7,14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyYTSBLPBBMNIAPO-AWEZNQCLSA-N
MW340.39 g/mol
LogP1.66
Rot. Bonds3

About [(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone

[(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone (PubChem CID 97463144) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is [(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone
PubChem CID97463144
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name[(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone
SMILESCc1nc(C)n(C[C@@H]2CN(C(=O)c3ccco3)Cc3nccn3C2)n1
InChIInChI=1S/C17H20N6O2/c1-12-19-13(2)23(20-12)10-14-8-21-6-5-18-16(21)11-22(9-14)17(24)15-4-3-7-25-15/h3-7,14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyYTSBLPBBMNIAPO-AWEZNQCLSA-N
XLogP1.66
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

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
(3-methylfuran-2-yl)-[(6R)-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97462999
(2,5-dimethylfuran-3-yl)-[(6R)-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97463009
furan-3-yl-[(6R)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97462802
[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(6-methyl-2-pyridinyl)methanone
CID 118745043
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
(3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97389417
1-[[(6R)-8-(5-methyl-1,2-oxazole-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 97462890
N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131663731
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
CID 127931930
[6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 131660494
2-[1-(furan-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605217

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone?
The IUPAC name of [(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone (CID 97463144) is [(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone is Cc1nc(C)n(C[C@@H]2CN(C(=O)c3ccco3)Cc3nccn3C2)n1.
What is the InChIKey of [(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone?
The InChIKey is YTSBLPBBMNIAPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-12-19-13(2)23(20-12)10-14-8-21-6-5-18-16(21)11-22(9-14)17(24)15-4-3-7-25-15/h3-7,14H,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of [(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone?
[(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone has a molecular weight of 340.39 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 97463144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).