(6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane

C17H26N6O — CID 95862643

IUPAC(6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane
SMILESCN1CCOC[C@H](Cn2ccnc2-c2cc3n(n2)CCCNC3)C1
InChIInChI=1S/C17H26N6O/c1-21-7-8-24-13-14(11-21)12-22-6-4-19-17(22)16-9-15-10-18-3-2-5-23(15)20-16/h4,6,9,14,18H,2-3,5,7-8,10-13H2,1H3/t14-/m0/s1
InChIKeyMUTNYCSCPPCPSK-AWEZNQCLSA-N
MW330.44 g/mol
LogP0.82
Rot. Bonds3

About (6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane

(6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane (PubChem CID 95862643) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is (6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane
PubChem CID95862643
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name(6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane
SMILESCN1CCOC[C@H](Cn2ccnc2-c2cc3n(n2)CCCNC3)C1
InChIInChI=1S/C17H26N6O/c1-21-7-8-24-13-14(11-21)12-22-6-4-19-17(22)16-9-15-10-18-3-2-5-23(15)20-16/h4,6,9,14,18H,2-3,5,7-8,10-13H2,1H3/t14-/m0/s1
InChIKeyMUTNYCSCPPCPSK-AWEZNQCLSA-N
XLogP0.82
TPSA60.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-{1-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine dihydrochloride
CID 56908814
2-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine dihydrochloride
CID 56909304
N-({5-[(1-ethyl-1H-imidazol-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
CID 70716071
3-(2-methyl-1H-imidazol-1-yl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]butanamide
CID 70781862
2-{1-[2-(4-methyl-1-piperazinyl)propyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine dihydrochloride
CID 56910958
2-[1-(1,4-dioxan-2-ylmethyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine dihydrochloride
CID 70736265
2-{1-[3-(1-pyrrolidinyl)propyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 70782088
2-{1-[(1-ethyl-2-pyrrolidinyl)methyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine dihydrochloride
CID 70785822
N,N-dimethyl-N'-({5-[(1-propyl-1H-imidazol-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
CID 70728504
N'-({5-[(1-ethyl-1H-imidazol-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea
CID 70744297
N'-({5-[(1-isopropyl-1H-imidazol-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea
CID 70778047
(1-methyl-1H-imidazol-2-yl)[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]methanol
CID 56883539

Frequently Asked Questions

What is the IUPAC name of (6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane?
The IUPAC name of (6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane (CID 95862643) is (6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane.
What is the SMILES notation for (6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane?
The canonical SMILES for (6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane is CN1CCOC[C@H](Cn2ccnc2-c2cc3n(n2)CCCNC3)C1.
What is the InChIKey of (6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane?
The InChIKey is MUTNYCSCPPCPSK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N6O/c1-21-7-8-24-13-14(11-21)12-22-6-4-19-17(22)16-9-15-10-18-3-2-5-23(15)20-16/h4,6,9,14,18H,2-3,5,7-8,10-13H2,1H3/t14-/m0/s1.
What are the key properties of (6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane?
(6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane has a molecular weight of 330.44 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-methyl-6-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,4-oxazepane is sourced from PubChem (CID 95862643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).