1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one

C29H38FN3O4 — CID 110073427

IUPAC1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one
SMILESCC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCOc2cccc(F)c2)Cc2ccccc21
InChIInChI=1S/C29H38FN3O4/c1-23(34)33-17-6-15-31(26-11-18-36-19-12-26)14-5-16-32(22-24-7-2-3-10-28(24)33)29(35)13-20-37-27-9-4-8-25(30)21-27/h2-4,7-10,21,26H,5-6,11-20,22H2,1H3
InChIKeyAJWFAGNXSBKMRX-UHFFFAOYSA-N
MW511.64 g/mol
LogP4.25
Rot. Bonds5

About 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one

1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one (PubChem CID 110073427) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one
PubChem CID110073427
Molecular FormulaC29H38FN3O4
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC Name1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one
SMILESCC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCOc2cccc(F)c2)Cc2ccccc21
InChIInChI=1S/C29H38FN3O4/c1-23(34)33-17-6-15-31(26-11-18-36-19-12-26)14-5-16-32(22-24-7-2-3-10-28(24)33)29(35)13-20-37-27-9-4-8-25(30)21-27/h2-4,7-10,21,26H,5-6,11-20,22H2,1H3
InChIKeyAJWFAGNXSBKMRX-UHFFFAOYSA-N
XLogP4.25
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one with MolForge

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Related Compounds

1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone
CID 110073443
1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one
CID 110075249
3-(3-fluorophenoxy)-1-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]propan-1-one
CID 110074474
3-(3-fluorophenoxy)-1-(18-methyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)propan-1-one
CID 110071750
3-(3-fluorophenoxy)-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one
CID 155993308
3-(3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 60739345
3-(3-fluorophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93041279
1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110063792
2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-(oxan-4-yl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133071649
1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063770
3-(3-fluorophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916919
1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068719

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one?
The IUPAC name of 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one (CID 110073427) is 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one.
What is the SMILES notation for 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one?
The canonical SMILES for 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one is CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCOc2cccc(F)c2)Cc2ccccc21.
What is the InChIKey of 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one?
The InChIKey is AJWFAGNXSBKMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O4/c1-23(34)33-17-6-15-31(26-11-18-36-19-12-26)14-5-16-32(22-24-7-2-3-10-28(24)33)29(35)13-20-37-27-9-4-8-25(30)21-27/h2-4,7-10,21,26H,5-6,11-20,22H2,1H3.
What are the key properties of 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one?
1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one has a molecular weight of 511.64 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one is sourced from PubChem (CID 110073427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).