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

C24H30F2N4O3 — CID 110073719

IUPAC1-[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
SMILESCCC(=O)N1CCCN(C)CCCN(C(=O)c2ccc(OC)nc2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C24H30F2N4O3/c1-4-23(31)30-12-6-10-28(2)9-5-11-29(16-18-13-19(25)20(26)14-21(18)30)24(32)17-7-8-22(33-3)27-15-17/h7-8,13-15H,4-6,9-12,16H2,1-3H3
InChIKeyZDGHZFJGRUCQGD-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.48
Rot. Bonds3

About 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

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 (PubChem CID 110073719) has the molecular formula C24H30F2N4O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID110073719
Molecular FormulaC24H30F2N4O3
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name1-[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
SMILESCCC(=O)N1CCCN(C)CCCN(C(=O)c2ccc(OC)nc2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C24H30F2N4O3/c1-4-23(31)30-12-6-10-28(2)9-5-11-29(16-18-13-19(25)20(26)14-21(18)30)24(32)17-7-8-22(33-3)27-15-17/h7-8,13-15H,4-6,9-12,16H2,1-3H3
InChIKeyZDGHZFJGRUCQGD-UHFFFAOYSA-N
XLogP3.48
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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-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
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-pyridinyl)methanone
CID 41310564
[4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 138385685
1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073747
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
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)-3-(2-methylimidazol-1-yl)propan-1-one
CID 110073539
1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068686
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 134063116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCCN(C)CCCN(C(=O)c2ccc(OC)nc2)Cc2cc(F)c(F)cc21.
What is the InChIKey of 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?
The InChIKey is ZDGHZFJGRUCQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O3/c1-4-23(31)30-12-6-10-28(2)9-5-11-29(16-18-13-19(25)20(26)14-21(18)30)24(32)17-7-8-22(33-3)27-15-17/h7-8,13-15H,4-6,9-12,16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 460.53 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110073719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).