(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one

C19H24N4O2 — CID 125143869

IUPAC(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
SMILESCn1cc(CCC(=O)N2CCCNC(=O)[C@H]2Cc2ccccc2)cn1
InChIInChI=1S/C19H24N4O2/c1-22-14-16(13-21-22)8-9-18(24)23-11-5-10-20-19(25)17(23)12-15-6-3-2-4-7-15/h2-4,6-7,13-14,17H,5,8-12H2,1H3,(H,20,25)/t17-/m1/s1
InChIKeyJUKLEJYZQVQXHI-QGZVFWFLSA-N
MW340.43 g/mol
LogP1.31
Rot. Bonds5

About (3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one

(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one (PubChem CID 125143869) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
PubChem CID125143869
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
SMILESCn1cc(CCC(=O)N2CCCNC(=O)[C@H]2Cc2ccccc2)cn1
InChIInChI=1S/C19H24N4O2/c1-22-14-16(13-21-22)8-9-18(24)23-11-5-10-20-19(25)17(23)12-15-6-3-2-4-7-15/h2-4,6-7,13-14,17H,5,8-12H2,1H3,(H,20,25)/t17-/m1/s1
InChIKeyJUKLEJYZQVQXHI-QGZVFWFLSA-N
XLogP1.31
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one
CID 125144222
4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122021973
3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 94806675
(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one
CID 136587028
3-benzyl-4-ethyl-1,4-diazepan-2-one
CID 146122720
2-[3-(1-methylpyrazol-4-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 77083820
3-benzyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazin-2-one
CID 45232095
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 10454758
methyl 1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylate
CID 122152210
3-benzyl-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one
CID 74241317
(3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 125011929
1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 122152031

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one?
The IUPAC name of (3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one (CID 125143869) is (3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one?
The canonical SMILES for (3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one is Cn1cc(CCC(=O)N2CCCNC(=O)[C@H]2Cc2ccccc2)cn1.
What is the InChIKey of (3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one?
The InChIKey is JUKLEJYZQVQXHI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-22-14-16(13-21-22)8-9-18(24)23-11-5-10-20-19(25)17(23)12-15-6-3-2-4-7-15/h2-4,6-7,13-14,17H,5,8-12H2,1H3,(H,20,25)/t17-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one?
(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one has a molecular weight of 340.43 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 125143869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).