10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide

C25H27FN4O3 — CID 54682236

IUPAC10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
SMILESCN(Cc1ccccc1)C1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C25H27FN4O3/c1-29(16-18-7-3-2-4-8-18)20-9-5-6-14-30-23(20)28-21(22(31)25(30)33)24(32)27-15-17-10-12-19(26)13-11-17/h2-4,7-8,10-13,20,31H,5-6,9,14-16H2,1H3,(H,27,32)
InChIKeyAETUAHHDGSYTND-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.38
Rot. Bonds6

About 10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide

10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide (PubChem CID 54682236) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide.

Molecular Properties

Compound Name10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
PubChem CID54682236
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
SMILESCN(Cc1ccccc1)C1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C25H27FN4O3/c1-29(16-18-7-3-2-4-8-18)20-9-5-6-14-30-23(20)28-21(22(31)25(30)33)24(32)27-15-17-10-12-19(26)13-11-17/h2-4,7-8,10-13,20,31H,5-6,9,14-16H2,1H3,(H,27,32)
InChIKeyAETUAHHDGSYTND-UHFFFAOYSA-N
XLogP3.38
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The IUPAC name of 10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide (CID 54682236) is 10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide.
What is the SMILES notation for 10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The canonical SMILES for 10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide is CN(Cc1ccccc1)C1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O.
What is the InChIKey of 10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The InChIKey is AETUAHHDGSYTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-29(16-18-7-3-2-4-8-18)20-9-5-6-14-30-23(20)28-21(22(31)25(30)33)24(32)27-15-17-10-12-19(26)13-11-17/h2-4,7-8,10-13,20,31H,5-6,9,14-16H2,1H3,(H,27,32).
What are the key properties of 10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide is sourced from PubChem (CID 54682236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).