7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

C15H22N6O — CID 131663625

IUPAC7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESc1ncn(Cc2cnc3n2CCN(CC2CCOC2)CC3)n1
InChIInChI=1S/C15H22N6O/c1-3-19(8-13-2-6-22-10-13)4-5-21-14(7-17-15(1)21)9-20-12-16-11-18-20/h7,11-13H,1-6,8-10H2
InChIKeyXMJFXIKEKCDRMC-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.42
Rot. Bonds4

About 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 131663625) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID131663625
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESc1ncn(Cc2cnc3n2CCN(CC2CCOC2)CC3)n1
InChIInChI=1S/C15H22N6O/c1-3-19(8-13-2-6-22-10-13)4-5-21-14(7-17-15(1)21)9-20-12-16-11-18-20/h7,11-13H,1-6,8-10H2
InChIKeyXMJFXIKEKCDRMC-UHFFFAOYSA-N
XLogP0.42
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(oxolan-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 131662682
N-methyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine
CID 131658058
7-(oxolan-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155843098
N-[[7-[[(3S)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97467173
7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 95896058
7-(furan-2-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 97471186
7-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 97471187
7-(oxolan-3-ylmethyl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56901733
7-[[(3R)-oxolan-3-yl]methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 95715174
(5-methyl-1,2-oxazol-3-yl)-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467143
cyclopent-3-en-1-yl-[3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 97471216
7-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 97384441

Frequently Asked Questions

What is the IUPAC name of 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 131663625) is 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is c1ncn(Cc2cnc3n2CCN(CC2CCOC2)CC3)n1.
What is the InChIKey of 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is XMJFXIKEKCDRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-3-19(8-13-2-6-22-10-13)4-5-21-14(7-17-15(1)21)9-20-12-16-11-18-20/h7,11-13H,1-6,8-10H2.
What are the key properties of 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 302.38 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 131663625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).