(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one

C22H28N2O3 — CID 125159596

IUPAC(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
SMILESCc1ccc(CN2CC(=O)N(Cc3ccccc3)C[C@H](OCC3CC3)C2)o1
InChIInChI=1S/C22H28N2O3/c1-17-7-10-20(27-17)12-23-13-21(26-16-19-8-9-19)14-24(22(25)15-23)11-18-5-3-2-4-6-18/h2-7,10,19,21H,8-9,11-16H2,1H3/t21-/m1/s1
InChIKeyYSGZWIRRAHOHFV-OAQYLSRUSA-N
MW368.48 g/mol
LogP3.23
Rot. Bonds7

About (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one

(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one (PubChem CID 125159596) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
PubChem CID125159596
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
SMILESCc1ccc(CN2CC(=O)N(Cc3ccccc3)C[C@H](OCC3CC3)C2)o1
InChIInChI=1S/C22H28N2O3/c1-17-7-10-20(27-17)12-23-13-21(26-16-19-8-9-19)14-24(22(25)15-23)11-18-5-3-2-4-6-18/h2-7,10,19,21H,8-9,11-16H2,1H3/t21-/m1/s1
InChIKeyYSGZWIRRAHOHFV-OAQYLSRUSA-N
XLogP3.23
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one
CID 26146923
4-[(5-methylfuran-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45163636
N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 45163292
1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
CID 45159074
6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45160814
(5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070090
(6R)-6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethyl)-1,4-diazepan-2-one
CID 26227105
(6R)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137024
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26230947
(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137023
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133138317

Frequently Asked Questions

What is the IUPAC name of (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one?
The IUPAC name of (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one (CID 125159596) is (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one is Cc1ccc(CN2CC(=O)N(Cc3ccccc3)C[C@H](OCC3CC3)C2)o1.
What is the InChIKey of (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one?
The InChIKey is YSGZWIRRAHOHFV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17-7-10-20(27-17)12-23-13-21(26-16-19-8-9-19)14-24(22(25)15-23)11-18-5-3-2-4-6-18/h2-7,10,19,21H,8-9,11-16H2,1H3/t21-/m1/s1.
What are the key properties of (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one?
(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one has a molecular weight of 368.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 125159596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).