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

C22H25F2N5O5 — CID 70970069

IUPACN-[[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
SMILESCN(C)C(=O)C(=O)NCC1CCc2nc(C(=O)NCc3ccc(F)c(F)c3)c(O)c(=O)n2CC1
InChIInChI=1S/C22H25F2N5O5/c1-28(2)22(34)20(32)26-10-12-4-6-16-27-17(18(30)21(33)29(16)8-7-12)19(31)25-11-13-3-5-14(23)15(24)9-13/h3,5,9,12,30H,4,6-8,10-11H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyVTFFOWADHGPJEX-UHFFFAOYSA-N
MW477.47 g/mol
LogP0.31
Rot. Bonds5

About 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

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 (PubChem CID 70970069) has the molecular formula C22H25F2N5O5 and a molecular weight of 477.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID70970069
Molecular FormulaC22H25F2N5O5
Molecular Weight477.47 g/mol
Exact Mass477.18
IUPAC NameN-[[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
SMILESCN(C)C(=O)C(=O)NCC1CCc2nc(C(=O)NCc3ccc(F)c(F)c3)c(O)c(=O)n2CC1
InChIInChI=1S/C22H25F2N5O5/c1-28(2)22(34)20(32)26-10-12-4-6-16-27-17(18(30)21(33)29(16)8-7-12)19(31)25-11-13-3-5-14(23)15(24)9-13/h3,5,9,12,30H,4,6-8,10-11H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyVTFFOWADHGPJEX-UHFFFAOYSA-N
XLogP0.31
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)C(=O)NCC1CCc2nc(C(=O)NCc3ccc(F)c(F)c3)c(O)c(=O)n2CC1.
What is the InChIKey of 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?
The InChIKey is VTFFOWADHGPJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O5/c1-28(2)22(34)20(32)26-10-12-4-6-16-27-17(18(30)21(33)29(16)8-7-12)19(31)25-11-13-3-5-14(23)15(24)9-13/h3,5,9,12,30H,4,6-8,10-11H2,1-2H3,(H,25,31)(H,26,32).
What are the key properties of 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?
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 has a molecular weight of 477.47 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70970069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).