(3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one

C23H30N4O2 — CID 95455881

IUPAC(3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2cnc(C(C)C)nc2C)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C23H30N4O2/c1-5-19-15-26(23(29)20-13-24-22(16(2)3)25-17(20)4)12-11-21(28)27(19)14-18-9-7-6-8-10-18/h6-10,13,16,19H,5,11-12,14-15H2,1-4H3/t19-/m1/s1
InChIKeyYYLSTNWYANTHTA-LJQANCHMSA-N
MW394.52 g/mol
LogP3.56
Rot. Bonds5

About (3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one

(3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one (PubChem CID 95455881) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
PubChem CID95455881
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2cnc(C(C)C)nc2C)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C23H30N4O2/c1-5-19-15-26(23(29)20-13-24-22(16(2)3)25-17(20)4)12-11-21(28)27(19)14-18-9-7-6-8-10-18/h6-10,13,16,19H,5,11-12,14-15H2,1-4H3/t19-/m1/s1
InChIKeyYYLSTNWYANTHTA-LJQANCHMSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one with MolForge

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Related Compounds

(3S)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95455882
4-benzyl-3-ethyl-1-(quinoline-8-carbonyl)-1,4-diazepan-5-one
CID 56881216
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 56879731
(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
CID 95559006
4-benzyl-3-ethyl-1-(5-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
CID 56874142
(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 95502161
4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one
CID 56877240
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
(3S)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
CID 95559122
4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one
CID 56877971
(3S)-4-benzyl-3-ethyl-1-(3-methyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
CID 95435607

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one (CID 95455881) is (3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one is CC[C@@H]1CN(C(=O)c2cnc(C(C)C)nc2C)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one?
The InChIKey is YYLSTNWYANTHTA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-5-19-15-26(23(29)20-13-24-22(16(2)3)25-17(20)4)12-11-21(28)27(19)14-18-9-7-6-8-10-18/h6-10,13,16,19H,5,11-12,14-15H2,1-4H3/t19-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one?
(3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one has a molecular weight of 394.52 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95455881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).