6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione

C23H25ClFN3O4 — CID 149224313

IUPAC6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)CN[C@H](C)c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H25ClFN3O4/c1-14(15-3-6-19(25)7-4-15)26-12-22(30)28-13-21(29)27-11-17(23(28)31)9-16-10-18(24)5-8-20(16)32-2/h3-8,10,14,17,26H,9,11-13H2,1-2H3,(H,27,29)/t14-,17?/m1/s1
InChIKeyXJBAARZIFLYQAN-XPCCGILXSA-N
MW461.92 g/mol
LogP2.48
Rot. Bonds7

About 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione

6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione (PubChem CID 149224313) has the molecular formula C23H25ClFN3O4 and a molecular weight of 461.92 g/mol. Its IUPAC name is 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione
PubChem CID149224313
Molecular FormulaC23H25ClFN3O4
Molecular Weight461.92 g/mol
Exact Mass461.15
IUPAC Name6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)CN[C@H](C)c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H25ClFN3O4/c1-14(15-3-6-19(25)7-4-15)26-12-22(30)28-13-21(29)27-11-17(23(28)31)9-16-10-18(24)5-8-20(16)32-2/h3-8,10,14,17,26H,9,11-13H2,1-2H3,(H,27,29)/t14-,17?/m1/s1
InChIKeyXJBAARZIFLYQAN-XPCCGILXSA-N
XLogP2.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione
CID 163516771
4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid
CID 58339391
3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid
CID 66935209
5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid
CID 66935253
2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 58339170
5-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrosobenzoic acid
CID 89207337
N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide
CID 143236671
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
CID 58339407
tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate
CID 140597397
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane
CID 143586677
2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid
CID 172963020

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione (CID 149224313) is 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione is COc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)CN[C@H](C)c2ccc(F)cc2)C1=O.
What is the InChIKey of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione?
The InChIKey is XJBAARZIFLYQAN-XPCCGILXSA-N. The full InChI is InChI=1S/C23H25ClFN3O4/c1-14(15-3-6-19(25)7-4-15)26-12-22(30)28-13-21(29)27-11-17(23(28)31)9-16-10-18(24)5-8-20(16)32-2/h3-8,10,14,17,26H,9,11-13H2,1-2H3,(H,27,29)/t14-,17?/m1/s1.
What are the key properties of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione?
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione has a molecular weight of 461.92 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 149224313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).