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

C26H34F2N4O2 — CID 110073610

IUPAC1-[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
SMILESCCC(=O)N1CCCN(C(C)C)CCCN(C(=O)Cc2cccnc2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C26H34F2N4O2/c1-4-25(33)32-13-7-11-30(19(2)3)10-6-12-31(26(34)14-20-8-5-9-29-17-20)18-21-15-22(27)23(28)16-24(21)32/h5,8-9,15-17,19H,4,6-7,10-14,18H2,1-3H3
InChIKeyOLBCJENIOVITLC-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.18
Rot. Bonds4

About 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

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 (PubChem CID 110073610) has the molecular formula C26H34F2N4O2 and a molecular weight of 472.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID110073610
Molecular FormulaC26H34F2N4O2
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name1-[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
SMILESCCC(=O)N1CCCN(C(C)C)CCCN(C(=O)Cc2cccnc2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C26H34F2N4O2/c1-4-25(33)32-13-7-11-30(19(2)3)10-6-12-31(26(34)14-20-8-5-9-29-17-20)18-21-15-22(27)23(28)16-24(21)32/h5,8-9,15-17,19H,4,6-7,10-14,18H2,1-3H3
InChIKeyOLBCJENIOVITLC-UHFFFAOYSA-N
XLogP4.18
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 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-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 133080542
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-[14,15-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
3-cyclohexyl-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)propan-1-one
CID 110073595
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
2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone
CID 110075221
2-[4-(2-pyridin-3-ylacetyl)piperazin-1-yl]propanoic acid
CID 62691390
1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110073629
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)Cc2cccnc2)Cc2cc(F)c(F)cc21.
What is the InChIKey of 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?
The InChIKey is OLBCJENIOVITLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N4O2/c1-4-25(33)32-13-7-11-30(19(2)3)10-6-12-31(26(34)14-20-8-5-9-29-17-20)18-21-15-22(27)23(28)16-24(21)32/h5,8-9,15-17,19H,4,6-7,10-14,18H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 472.58 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110073610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).