3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride

C16H27Cl2N5O2 — CID 154893702

IUPAC3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride
SMILESCl.Cl.O=C1OCCN1C1CCN(Cc2cc3n(n2)CCCNC3)CC1
InChIInChI=1S/C16H25N5O2.2ClH/c22-16-20(8-9-23-16)14-2-6-19(7-3-14)12-13-10-15-11-17-4-1-5-21(15)18-13;;/h10,14,17H,1-9,11-12H2;2*1H
InChIKeyPXEBTXOONZGGNO-UHFFFAOYSA-N
MW392.33 g/mol
LogP1.64
Rot. Bonds3

About 3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride

3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride (PubChem CID 154893702) has the molecular formula C16H27Cl2N5O2 and a molecular weight of 392.33 g/mol. Its IUPAC name is 3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride.

Molecular Properties

Compound Name3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride
PubChem CID154893702
Molecular FormulaC16H27Cl2N5O2
Molecular Weight392.33 g/mol
Exact Mass391.15
IUPAC Name3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride
SMILESCl.Cl.O=C1OCCN1C1CCN(Cc2cc3n(n2)CCCNC3)CC1
InChIInChI=1S/C16H25N5O2.2ClH/c22-16-20(8-9-23-16)14-2-6-19(7-3-14)12-13-10-15-11-17-4-1-5-21(15)18-13;;/h10,14,17H,1-9,11-12H2;2*1H
InChIKeyPXEBTXOONZGGNO-UHFFFAOYSA-N
XLogP1.64
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56886042
3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;dihydrochloride
CID 154895528
(3R)-N,N-dimethyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrrolidin-3-amine
CID 95720235
2-[[(4R)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95719438
2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95719439
2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 154892862
1-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
CID 126899394
2-[[(3R)-3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95715815
2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56906009
N-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 56908090
1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one
CID 56910304
(1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 71692401

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride?
The IUPAC name of 3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride (CID 154893702) is 3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride.
What is the SMILES notation for 3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride?
The canonical SMILES for 3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride is Cl.Cl.O=C1OCCN1C1CCN(Cc2cc3n(n2)CCCNC3)CC1.
What is the InChIKey of 3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride?
The InChIKey is PXEBTXOONZGGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.2ClH/c22-16-20(8-9-23-16)14-2-6-19(7-3-14)12-13-10-15-11-17-4-1-5-21(15)18-13;;/h10,14,17H,1-9,11-12H2;2*1H.
What are the key properties of 3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride?
3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride has a molecular weight of 392.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride is sourced from PubChem (CID 154893702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).