6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C17H14F5N3O2 — CID 175864910

IUPAC6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C(N1CCCc2nc[nH]c(=O)c2C1)C(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F5N3O2/c18-16(19,10-3-1-4-11(7-10)17(20,21)22)15(27)25-6-2-5-13-12(8-25)14(26)24-9-23-13/h1,3-4,7,9H,2,5-6,8H2,(H,23,24,26)
InChIKeyGOHPKNSXMAXETC-UHFFFAOYSA-N
MW387.31 g/mol
LogP2.86
Rot. Bonds2

About 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 175864910) has the molecular formula C17H14F5N3O2 and a molecular weight of 387.31 g/mol. Its IUPAC name is 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID175864910
Molecular FormulaC17H14F5N3O2
Molecular Weight387.31 g/mol
Exact Mass387.10
IUPAC Name6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C(N1CCCc2nc[nH]c(=O)c2C1)C(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F5N3O2/c18-16(19,10-3-1-4-11(7-10)17(20,21)22)15(27)25-6-2-5-13-12(8-25)14(26)24-9-23-13/h1,3-4,7,9H,2,5-6,8H2,(H,23,24,26)
InChIKeyGOHPKNSXMAXETC-UHFFFAOYSA-N
XLogP2.86
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 175864907
6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157028189
2-[1-(3-chlorophenyl)cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027386
6-acetyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136693506
6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027804
6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136540888
6-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136947762
tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 135638419
1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid
CID 136552711
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027715
6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 155340679
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225

Frequently Asked Questions

What is the IUPAC name of 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The IUPAC name of 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 175864910) is 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.
What is the SMILES notation for 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The canonical SMILES for 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(N1CCCc2nc[nH]c(=O)c2C1)C(F)(F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is GOHPKNSXMAXETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O2/c18-16(19,10-3-1-4-11(7-10)17(20,21)22)15(27)25-6-2-5-13-12(8-25)14(26)24-9-23-13/h1,3-4,7,9H,2,5-6,8H2,(H,23,24,26).
What are the key properties of 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 387.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 175864910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).