2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide

C24H27FN6O4 — CID 71217922

IUPAC2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1nc2cnc(C(=O)C(=O)N(C)C)n2cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H27FN6O4/c1-28(2)24(34)20(32)21-26-13-19-27-22(35-3)18(15-31(19)21)23(33)30-10-4-9-29(11-12-30)14-16-5-7-17(25)8-6-16/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyYNOIGTSWEIUPQH-UHFFFAOYSA-N
MW482.52 g/mol
LogP1.50
Rot. Bonds6

About 2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide

2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 71217922) has the molecular formula C24H27FN6O4 and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID71217922
Molecular FormulaC24H27FN6O4
Molecular Weight482.52 g/mol
Exact Mass482.21
IUPAC Name2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1nc2cnc(C(=O)C(=O)N(C)C)n2cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H27FN6O4/c1-28(2)24(34)20(32)21-26-13-19-27-22(35-3)18(15-31(19)21)23(33)30-10-4-9-29(11-12-30)14-16-5-7-17(25)8-6-16/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyYNOIGTSWEIUPQH-UHFFFAOYSA-N
XLogP1.50
TPSA100.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 143402877
2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxyimidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 71218048
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
(2,5-dimethylpyrazol-3-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56816524
(1-ethyl-3-methylpyrazol-4-yl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478100
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838920
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 78903406
(4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone
CID 16925732
6-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 70751173
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
(2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 138382501

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide (CID 71217922) is 2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide is COc1nc2cnc(C(=O)C(=O)N(C)C)n2cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is YNOIGTSWEIUPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4/c1-28(2)24(34)20(32)21-26-13-19-27-22(35-3)18(15-31(19)21)23(33)30-10-4-9-29(11-12-30)14-16-5-7-17(25)8-6-16/h5-8,13,15H,4,9-12,14H2,1-3H3.
What are the key properties of 2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide?
2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 482.52 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methoxyimidazo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 71217922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).