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

C17H28N4O — CID 97467014

IUPAC7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESc1nc2n(c1CN1CCCC1)CCN(C[C@@H]1CCOC1)CC2
InChIInChI=1S/C17H28N4O/c1-2-6-19(5-1)13-16-11-18-17-3-7-20(8-9-21(16)17)12-15-4-10-22-14-15/h11,15H,1-10,12-14H2/t15-/m0/s1
InChIKeyMMPSOXVHPKLLMZ-HNNXBMFYSA-N
MW304.44 g/mol
LogP1.37
Rot. Bonds4

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

7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97467014) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97467014
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESc1nc2n(c1CN1CCCC1)CCN(C[C@@H]1CCOC1)CC2
InChIInChI=1S/C17H28N4O/c1-2-6-19(5-1)13-16-11-18-17-3-7-20(8-9-21(16)17)12-15-4-10-22-14-15/h11,15H,1-10,12-14H2/t15-/m0/s1
InChIKeyMMPSOXVHPKLLMZ-HNNXBMFYSA-N
XLogP1.37
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-(2-methoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]-N,N-dimethylmethanamine
CID 97390179
7-(Oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467018
Oxan-4-yl-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467022
4-[[7-(Oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine
CID 118739063
N-ethyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine
CID 118739065
7-(Oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 118745773
2-methyl-5-[[2-[(3R)-oxolan-3-yl]imidazol-1-yl]methyl]pyrazine
CID 95558457
N-methyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840482
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
8-(Oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131647484
N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 131654045
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

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97467014) is 7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is c1nc2n(c1CN1CCCC1)CCN(C[C@@H]1CCOC1)CC2.
What is the InChIKey of 7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is MMPSOXVHPKLLMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-2-6-19(5-1)13-16-11-18-17-3-7-20(8-9-21(16)17)12-15-4-10-22-14-15/h11,15H,1-10,12-14H2/t15-/m0/s1.
What are the key properties of 7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 304.44 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S)-oxolan-3-yl]methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97467014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).