(3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one

C21H24N2O5 — CID 95550234

IUPAC(3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2cc(=O)c(OC)co2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H24N2O5/c1-3-16-13-22(21(26)18-11-17(24)19(27-2)14-28-18)10-9-20(25)23(16)12-15-7-5-4-6-8-15/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3/t16-/m1/s1
InChIKeyKBUKEQPFAFFEKQ-MRXNPFEDSA-N
MW384.43 g/mol
LogP2.30
Rot. Bonds5

About (3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one

(3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 95550234) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one
PubChem CID95550234
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2cc(=O)c(OC)co2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H24N2O5/c1-3-16-13-22(21(26)18-11-17(24)19(27-2)14-28-18)10-9-20(25)23(16)12-15-7-5-4-6-8-15/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3/t16-/m1/s1
InChIKeyKBUKEQPFAFFEKQ-MRXNPFEDSA-N
XLogP2.30
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
CID 95551973
(3S)-4-benzyl-3-ethyl-1-(3-methyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
CID 95435607
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
4-benzyl-3-ethyl-1-(3-methylfuran-2-carbonyl)-1,4-diazepan-5-one
CID 56880035
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 56868853
4-benzyl-3-ethyl-1-(5-ethyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
CID 56878522
(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 95545417
(3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95556002
(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
(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one (CID 95550234) is (3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one is CC[C@@H]1CN(C(=O)c2cc(=O)c(OC)co2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one?
The InChIKey is KBUKEQPFAFFEKQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-16-13-22(21(26)18-11-17(24)19(27-2)14-28-18)10-9-20(25)23(16)12-15-7-5-4-6-8-15/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one?
(3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 384.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95550234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).