(6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

C20H24ClN3O4 — CID 26219722

IUPAC(6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1cc(Cl)c(CN2CC(=O)N(Cc3cccnc3)C[C@H](O)C2)cc1OC
InChIInChI=1S/C20H24ClN3O4/c1-27-18-6-15(17(21)7-19(18)28-2)10-23-11-16(25)12-24(20(26)13-23)9-14-4-3-5-22-8-14/h3-8,16,25H,9-13H2,1-2H3/t16-/m1/s1
InChIKeyJGGZABDEUDLFCU-MRXNPFEDSA-N
MW405.88 g/mol
LogP1.96
Rot. Bonds6

About (6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

(6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 26219722) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is (6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID26219722
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name(6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1cc(Cl)c(CN2CC(=O)N(Cc3cccnc3)C[C@H](O)C2)cc1OC
InChIInChI=1S/C20H24ClN3O4/c1-27-18-6-15(17(21)7-19(18)28-2)10-23-11-16(25)12-24(20(26)13-23)9-14-4-3-5-22-8-14/h3-8,16,25H,9-13H2,1-2H3/t16-/m1/s1
InChIKeyJGGZABDEUDLFCU-MRXNPFEDSA-N
XLogP1.96
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45162280
(6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one
CID 26138380
(6R)-6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26135448
6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159616
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 113184018
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 54855342
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26232070
N-[3-(2-methoxyphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 74233936
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
N-(2,4-dimethoxyphenyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 113184040

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 26219722) is (6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is COc1cc(Cl)c(CN2CC(=O)N(Cc3cccnc3)C[C@H](O)C2)cc1OC.
What is the InChIKey of (6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is JGGZABDEUDLFCU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-27-18-6-15(17(21)7-19(18)28-2)10-23-11-16(25)12-24(20(26)13-23)9-14-4-3-5-22-8-14/h3-8,16,25H,9-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
(6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 405.88 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26219722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).