(3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one

C23H29N3O2 — CID 95559831

IUPAC(3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one
SMILESCCCc1cc(C(=O)N2CCC(=O)N(Cc3ccccc3)[C@@H](CC)C2)ccn1
InChIInChI=1S/C23H29N3O2/c1-3-8-20-15-19(11-13-24-20)23(28)25-14-12-22(27)26(21(4-2)17-25)16-18-9-6-5-7-10-18/h5-7,9-11,13,15,21H,3-4,8,12,14,16-17H2,1-2H3/t21-/m0/s1
InChIKeySLRPIJOPTFRARY-NRFANRHFSA-N
MW379.50 g/mol
LogP3.69
Rot. Bonds6

About (3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one

(3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one (PubChem CID 95559831) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one
PubChem CID95559831
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one
SMILESCCCc1cc(C(=O)N2CCC(=O)N(Cc3ccccc3)[C@@H](CC)C2)ccn1
InChIInChI=1S/C23H29N3O2/c1-3-8-20-15-19(11-13-24-20)23(28)25-14-12-22(27)26(21(4-2)17-25)16-18-9-6-5-7-10-18/h5-7,9-11,13,15,21H,3-4,8,12,14,16-17H2,1-2H3/t21-/m0/s1
InChIKeySLRPIJOPTFRARY-NRFANRHFSA-N
XLogP3.69
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 95545417
(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
CID 95551973
1-(4-aminopyridine-2-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
CID 56863207
1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
CID 56874277
4-benzyl-3-ethyl-1-(5-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
CID 56874142
4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 56863902
4-benzyl-3-ethyl-1-(1H-indole-6-carbonyl)-1,4-diazepan-5-one
CID 56863684
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one (CID 95559831) is (3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one is CCCc1cc(C(=O)N2CCC(=O)N(Cc3ccccc3)[C@@H](CC)C2)ccn1.
What is the InChIKey of (3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one?
The InChIKey is SLRPIJOPTFRARY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-3-8-20-15-19(11-13-24-20)23(28)25-14-12-22(27)26(21(4-2)17-25)16-18-9-6-5-7-10-18/h5-7,9-11,13,15,21H,3-4,8,12,14,16-17H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one?
(3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one has a molecular weight of 379.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95559831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).