N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide

C23H33N5O4 — CID 26228345

IUPACN,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)CO[C@H]1CN(Cc2ncc[nH]2)CC(=O)N(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C23H33N5O4/c1-4-27(5-2)23(30)17-32-20-13-26(15-21-24-10-11-25-21)16-22(29)28(14-20)12-18-6-8-19(31-3)9-7-18/h6-11,20H,4-5,12-17H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyTWAXBLKFEQBZCF-FQEVSTJZSA-N
MW443.55 g/mol
LogP1.52
Rot. Bonds10

About N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide

N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide (PubChem CID 26228345) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
PubChem CID26228345
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC NameN,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)CO[C@H]1CN(Cc2ncc[nH]2)CC(=O)N(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C23H33N5O4/c1-4-27(5-2)23(30)17-32-20-13-26(15-21-24-10-11-25-21)16-22(29)28(14-20)12-18-6-8-19(31-3)9-7-18/h6-11,20H,4-5,12-17H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyTWAXBLKFEQBZCF-FQEVSTJZSA-N
XLogP1.52
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-[[(6R)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26228343
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
N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide
CID 45159094
N,N-diethyl-2-[[(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26225891
2-[[4-cyclopentyl-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 45163072
N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide
CID 45162598
N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide
CID 98307089
N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26138923
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45164656
N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide
CID 26227508
ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
CID 118738613
(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775085

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide?
The IUPAC name of N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide (CID 26228345) is N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide?
The canonical SMILES for N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide is CCN(CC)C(=O)CO[C@H]1CN(Cc2ncc[nH]2)CC(=O)N(Cc2ccc(OC)cc2)C1.
What is the InChIKey of N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide?
The InChIKey is TWAXBLKFEQBZCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-4-27(5-2)23(30)17-32-20-13-26(15-21-24-10-11-25-21)16-22(29)28(14-20)12-18-6-8-19(31-3)9-7-18/h6-11,20H,4-5,12-17H2,1-3H3,(H,24,25)/t20-/m0/s1.
What are the key properties of N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide?
N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide has a molecular weight of 443.55 g/mol, XLogP of 1.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide is sourced from PubChem (CID 26228345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).