8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide

C17H19FN4O4 — CID 70962923

IUPAC8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide
SMILESNCC1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)CO1
InChIInChI=1S/C17H19FN4O4/c18-11-3-1-10(2-4-11)8-20-16(24)14-15(23)17(25)22-6-5-12(7-19)26-9-13(22)21-14/h1-4,12,23H,5-9,19H2,(H,20,24)
InChIKeyLOZNIGOMOHQCEK-UHFFFAOYSA-N
MW362.36 g/mol
LogP0.27
Rot. Bonds4

About 8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide

8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide (PubChem CID 70962923) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is 8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide.

Molecular Properties

Compound Name8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide
PubChem CID70962923
Molecular FormulaC17H19FN4O4
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide
SMILESNCC1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)CO1
InChIInChI=1S/C17H19FN4O4/c18-11-3-1-10(2-4-11)8-20-16(24)14-15(23)17(25)22-6-5-12(7-19)26-9-13(22)21-14/h1-4,12,23H,5-9,19H2,(H,20,24)
InChIKeyLOZNIGOMOHQCEK-UHFFFAOYSA-N
XLogP0.27
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide
CID 54720034
N-[(4-fluorophenyl)methyl]-6-hydroxy-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680789
1-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680810
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
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]-3-hydroxy-9,9-dimethyl-4-oxo-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684172
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
9-amino-9-ethyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 66595225
N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
CID 54684170
1-butyl-N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680806
2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid
CID 54681971

Frequently Asked Questions

What is the IUPAC name of 8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide?
The IUPAC name of 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) is 8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide.
What is the SMILES notation for 8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide?
The canonical SMILES for 8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide is NCC1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)CO1.
What is the InChIKey of 8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide?
The InChIKey is LOZNIGOMOHQCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4/c18-11-3-1-10(2-4-11)8-20-16(24)14-15(23)17(25)22-6-5-12(7-19)26-9-13(22)21-14/h1-4,12,23H,5-9,19H2,(H,20,24).
What are the key properties of 8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide?
8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide has a molecular weight of 362.36 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide is sourced from PubChem (CID 70962923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).