1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

C26H34F2N4O2 — CID 110073686

IUPAC1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C)CCCN(C(=O)c2cccc(N(C)C)c2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C26H34F2N4O2/c1-5-25(33)32-14-8-12-30(4)11-7-13-31(18-20-16-22(27)23(28)17-24(20)32)26(34)19-9-6-10-21(15-19)29(2)3/h6,9-10,15-17H,5,7-8,11-14,18H2,1-4H3
InChIKeyICCMEGDVYQODBC-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.14
Rot. Bonds3

About 1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (PubChem CID 110073686) has the molecular formula C26H34F2N4O2 and a molecular weight of 472.58 g/mol. Its IUPAC name is 1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
PubChem CID110073686
Molecular FormulaC26H34F2N4O2
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C)CCCN(C(=O)c2cccc(N(C)C)c2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C26H34F2N4O2/c1-5-25(33)32-14-8-12-30(4)11-7-13-31(18-20-16-22(27)23(28)17-24(20)32)26(34)19-9-6-10-21(15-19)29(2)3/h6,9-10,15-17H,5,7-8,11-14,18H2,1-4H3
InChIKeyICCMEGDVYQODBC-UHFFFAOYSA-N
XLogP4.14
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one with MolForge

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Related Compounds

1-[14,15-difluoro-10-(6-methoxypyridine-3-carbonyl)-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073719
1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073701
1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 133079648
1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073736
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073565
1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067467
1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one
CID 110073538
[3-(dimethylamino)phenyl]-(7-fluoro-2,3-dihydroindol-1-yl)methanone
CID 110743992
1-[14,15-difluoro-6-propan-2-yl-10-(2-pyridin-3-ylacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073610
[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 26398252
1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807298

Frequently Asked Questions

What is the IUPAC name of 1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The IUPAC name of 1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (CID 110073686) is 1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.
What is the SMILES notation for 1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The canonical SMILES for 1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is CCC(=O)N1CCCN(C)CCCN(C(=O)c2cccc(N(C)C)c2)Cc2cc(F)c(F)cc21.
What is the InChIKey of 1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The InChIKey is ICCMEGDVYQODBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N4O2/c1-5-25(33)32-14-8-12-30(4)11-7-13-31(18-20-16-22(27)23(28)17-24(20)32)26(34)19-9-6-10-21(15-19)29(2)3/h6,9-10,15-17H,5,7-8,11-14,18H2,1-4H3.
What are the key properties of 1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one has a molecular weight of 472.58 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is sourced from PubChem (CID 110073686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).