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

C25H30ClN3O4 — CID 163516771

IUPAC6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)CNC(c2ccccc2)C(C)C)C1=O
InChIInChI=1S/C25H30ClN3O4/c1-16(2)24(17-7-5-4-6-8-17)28-14-23(31)29-15-22(30)27-13-19(25(29)32)11-18-12-20(26)9-10-21(18)33-3/h4-10,12,16,19,24,28H,11,13-15H2,1-3H3,(H,27,30)
InChIKeyDHKQAISMRMEEQU-UHFFFAOYSA-N
MW471.99 g/mol
LogP2.98
Rot. Bonds8

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

6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione (PubChem CID 163516771) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione
PubChem CID163516771
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)CNC(c2ccccc2)C(C)C)C1=O
InChIInChI=1S/C25H30ClN3O4/c1-16(2)24(17-7-5-4-6-8-17)28-14-23(31)29-15-22(30)27-13-19(25(29)32)11-18-12-20(26)9-10-21(18)33-3/h4-10,12,16,19,24,28H,11,13-15H2,1-3H3,(H,27,30)
InChIKeyDHKQAISMRMEEQU-UHFFFAOYSA-N
XLogP2.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione
CID 149224313
3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid
CID 66935209
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
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
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
CID 58339407
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
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione
CID 58339215
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
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione
CID 58339191
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

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione (CID 163516771) is 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione is COc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)CNC(c2ccccc2)C(C)C)C1=O.
What is the InChIKey of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione?
The InChIKey is DHKQAISMRMEEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-16(2)24(17-7-5-4-6-8-17)28-14-23(31)29-15-22(30)27-13-19(25(29)32)11-18-12-20(26)9-10-21(18)33-3/h4-10,12,16,19,24,28H,11,13-15H2,1-3H3,(H,27,30).
What are the key properties of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione?
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione has a molecular weight of 471.99 g/mol, XLogP of 2.98, 8 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-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 163516771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).