lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride

C23H32ClLiN4O5 — CID 173044851

IUPAClithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride
SMILESO=C(O)C(CCN1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)Nc2cccc(Cl)c2)CCC1=O.[H-].[Li+]
InChIInChI=1S/C23H31ClN4O5.Li.H/c24-16-2-1-3-17(14-16)25-22(33)27-10-5-20(30)28(13-12-27)18(21(31)32)4-9-26-11-8-23(6-7-23)19(29)15-26;;/h1-3,14,18-19,29H,4-13,15H2,(H,25,33)(H,31,32);;/q;+1;-1/t18?,19-;;/m1../s1
InChIKeyFDKIBKHKSLRNMM-SAEWQGDDSA-N
MW486.93 g/mol
LogP-0.79
Rot. Bonds6

About lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride

lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride (PubChem CID 173044851) has the molecular formula C23H32ClLiN4O5 and a molecular weight of 486.93 g/mol. Its IUPAC name is lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride.

Molecular Properties

Compound Namelithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride
PubChem CID173044851
Molecular FormulaC23H32ClLiN4O5
Molecular Weight486.93 g/mol
Exact Mass486.22
IUPAC Namelithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride
SMILESO=C(O)C(CCN1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)Nc2cccc(Cl)c2)CCC1=O.[H-].[Li+]
InChIInChI=1S/C23H31ClN4O5.Li.H/c24-16-2-1-3-17(14-16)25-22(33)27-10-5-20(30)28(13-12-27)18(21(31)32)4-9-26-11-8-23(6-7-23)19(29)15-26;;/h1-3,14,18-19,29H,4-13,15H2,(H,25,33)(H,31,32);;/q;+1;-1/t18?,19-;;/m1../s1
InChIKeyFDKIBKHKSLRNMM-SAEWQGDDSA-N
XLogP-0.79
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride with MolForge

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Related Compounds

N-(3-chlorophenyl)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide
CID 67080831
N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide
CID 72529282
(2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 59149894
1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one
CID 75089816
(2S)-N-(3-chlorophenyl)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 44612250
(2S)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 59149931
methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate
CID 66783050
(2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 59149844
N-(3-chlorophenyl)-3-[2-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)ethyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxamide
CID 76706498
4-[4-(6-azaspiro[2.5]octan-6-yl)-1-hydroxybutan-2-yl]-N-(3-chlorophenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 143925495
N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 91481600
N-(3-chlorophenyl)-3-oxo-4-propan-2-ylpiperazine-1-carboxamide
CID 110746926

Frequently Asked Questions

What is the IUPAC name of lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride?
The IUPAC name of lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride (CID 173044851) is lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride.
What is the SMILES notation for lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride?
The canonical SMILES for lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride is O=C(O)C(CCN1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)Nc2cccc(Cl)c2)CCC1=O.[H-].[Li+].
What is the InChIKey of lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride?
The InChIKey is FDKIBKHKSLRNMM-SAEWQGDDSA-N. The full InChI is InChI=1S/C23H31ClN4O5.Li.H/c24-16-2-1-3-17(14-16)25-22(33)27-10-5-20(30)28(13-12-27)18(21(31)32)4-9-26-11-8-23(6-7-23)19(29)15-26;;/h1-3,14,18-19,29H,4-13,15H2,(H,25,33)(H,31,32);;/q;+1;-1/t18?,19-;;/m1../s1.
What are the key properties of lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride?
lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride has a molecular weight of 486.93 g/mol, XLogP of -0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[4-[(3-chlorophenyl)carbamoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butanoic acid;hydride is sourced from PubChem (CID 173044851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).