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

C28H37N3O7 — CID 26225891

IUPACN,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
SMILESCCN(CC)C(=O)CO[C@H]1CN(Cc2cc(OC)c3c(c2)OCO3)CC(=O)N(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C28H37N3O7/c1-5-30(6-2)27(33)18-36-23-15-29(13-21-11-24(35-4)28-25(12-21)37-19-38-28)17-26(32)31(16-23)14-20-7-9-22(34-3)10-8-20/h7-12,23H,5-6,13-19H2,1-4H3/t23-/m0/s1
InChIKeyHASRPFFTCBIZFM-QHCPKHFHSA-N
MW527.62 g/mol
LogP2.53
Rot. Bonds11

About 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

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 (PubChem CID 26225891) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID26225891
Molecular FormulaC28H37N3O7
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC NameN,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
SMILESCCN(CC)C(=O)CO[C@H]1CN(Cc2cc(OC)c3c(c2)OCO3)CC(=O)N(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C28H37N3O7/c1-5-30(6-2)27(33)18-36-23-15-29(13-21-11-24(35-4)28-25(12-21)37-19-38-28)17-26(32)31(16-23)14-20-7-9-22(34-3)10-8-20/h7-12,23H,5-6,13-19H2,1-4H3/t23-/m0/s1
InChIKeyHASRPFFTCBIZFM-QHCPKHFHSA-N
XLogP2.53
TPSA90.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[(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-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26228345
N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide
CID 45159094
2-[[4-cyclopentyl-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 45163072
(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226731
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-[[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-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26138923
(2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 56718210
1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847
2-[[(6R)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26147318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)C(=O)CO[C@H]1CN(Cc2cc(OC)c3c(c2)OCO3)CC(=O)N(Cc2ccc(OC)cc2)C1.
What is the InChIKey of 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?
The InChIKey is HASRPFFTCBIZFM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-5-30(6-2)27(33)18-36-23-15-29(13-21-11-24(35-4)28-25(12-21)37-19-38-28)17-26(32)31(16-23)14-20-7-9-22(34-3)10-8-20/h7-12,23H,5-6,13-19H2,1-4H3/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 527.62 g/mol, XLogP of 2.53, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26225891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).