(4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C16H18N4O2 — CID 121277952

IUPAC(4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cnn(C4COC4)c3)c2N1
InChIInChI=1S/C16H18N4O2/c1-10-5-15(21)19-14-4-2-3-13(16(14)18-10)11-6-17-20(7-11)12-8-22-9-12/h2-4,6-7,10,12,18H,5,8-9H2,1H3,(H,19,21)/t10-/m1/s1
InChIKeyOFUPXUZVOKJAOP-SNVBAGLBSA-N
MW298.35 g/mol
LogP2.26
Rot. Bonds2

About (4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121277952) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121277952
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cnn(C4COC4)c3)c2N1
InChIInChI=1S/C16H18N4O2/c1-10-5-15(21)19-14-4-2-3-13(16(14)18-10)11-6-17-20(7-11)12-8-22-9-12/h2-4,6-7,10,12,18H,5,8-9H2,1H3,(H,19,21)/t10-/m1/s1
InChIKeyOFUPXUZVOKJAOP-SNVBAGLBSA-N
XLogP2.26
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121277952) is (4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3cnn(C4COC4)c3)c2N1.
What is the InChIKey of (4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is OFUPXUZVOKJAOP-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10-5-15(21)19-14-4-2-3-13(16(14)18-10)11-6-17-20(7-11)12-8-22-9-12/h2-4,6-7,10,12,18H,5,8-9H2,1H3,(H,19,21)/t10-/m1/s1.
What are the key properties of (4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 298.35 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121277952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).