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

C23H23FN4O3 — CID 54698312

IUPAC8-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C23H23FN4O3/c24-18-8-6-16(7-9-18)14-25-22(30)20-21(29)23(31)28-13-12-27(11-10-19(28)26-20)15-17-4-2-1-3-5-17/h1-9,29H,10-15H2,(H,25,30)
InChIKeyYNVYFNQQDTZICX-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.08
Rot. Bonds5

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

8-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide (PubChem CID 54698312) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 8-benzyl-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-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
PubChem CID54698312
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name8-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C23H23FN4O3/c24-18-8-6-16(7-9-18)14-25-22(30)20-21(29)23(31)28-13-12-27(11-10-19(28)26-20)15-17-4-2-1-3-5-17/h1-9,29H,10-15H2,(H,25,30)
InChIKeyYNVYFNQQDTZICX-UHFFFAOYSA-N
XLogP2.08
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-4-oxo-9-(phenylmethoxymethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686290
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712021
N-[(4-fluorophenyl)methyl]-6-hydroxy-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680789
2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54680245
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
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]-5-hydroxy-1-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712036
1-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680810
1-butyl-N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680806
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-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-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide (CID 54698312) is 8-benzyl-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-benzyl-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-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCN(Cc1ccccc1)CC2.
What is the InChIKey of 8-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide?
The InChIKey is YNVYFNQQDTZICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c24-18-8-6-16(7-9-18)14-25-22(30)20-21(29)23(31)28-13-12-27(11-10-19(28)26-20)15-17-4-2-1-3-5-17/h1-9,29H,10-15H2,(H,25,30).
What are the key properties of 8-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide?
8-benzyl-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 422.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-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 54698312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).