8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide

C20H22FN5O5 — CID 54698311

IUPAC8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
SMILESCN(C)C(=O)C(=O)N1CCc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CC1
InChIInChI=1S/C20H22FN5O5/c1-24(2)19(30)20(31)25-8-7-14-23-15(16(27)18(29)26(14)10-9-25)17(28)22-11-12-3-5-13(21)6-4-12/h3-6,27H,7-11H2,1-2H3,(H,22,28)
InChIKeyJMSZNWIZQQCJRQ-UHFFFAOYSA-N
MW431.42 g/mol
LogP-0.51
Rot. Bonds3

About 8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide

8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide (PubChem CID 54698311) has the molecular formula C20H22FN5O5 and a molecular weight of 431.42 g/mol. Its IUPAC name is 8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
PubChem CID54698311
Molecular FormulaC20H22FN5O5
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
SMILESCN(C)C(=O)C(=O)N1CCc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CC1
InChIInChI=1S/C20H22FN5O5/c1-24(2)19(30)20(31)25-8-7-14-23-15(16(27)18(29)26(14)10-9-25)17(28)22-11-12-3-5-13(21)6-4-12/h3-6,27H,7-11H2,1-2H3,(H,22,28)
InChIKeyJMSZNWIZQQCJRQ-UHFFFAOYSA-N
XLogP-0.51
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
CID 54698312
9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686291
2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide
CID 58476832
N-[(4-fluorophenyl)methyl]-6-hydroxy-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680789
8-[2-(dimethylamino)acetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698283
2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 142913908
N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide
CID 54720034
N-[[2-[(3,4-difluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-8-yl]methyl]-N',N'-dimethyloxamide
CID 70970069
1-butyl-N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680806
8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide
CID 70962923
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684172
N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N-dimethyl-N'-(2-methylpropyl)oxamide
CID 54684177

Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide?
The IUPAC name of 8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide (CID 54698311) is 8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide?
The canonical SMILES for 8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide is CN(C)C(=O)C(=O)N1CCc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CC1.
What is the InChIKey of 8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide?
The InChIKey is JMSZNWIZQQCJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O5/c1-24(2)19(30)20(31)25-8-7-14-23-15(16(27)18(29)26(14)10-9-25)17(28)22-11-12-3-5-13(21)6-4-12/h3-6,27H,7-11H2,1-2H3,(H,22,28).
What are the key properties of 8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide?
8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide has a molecular weight of 431.42 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 54698311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).