1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one

C25H33FN2O — CID 110074906

IUPAC1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCCCCCN(Cc2cccc(F)c2)Cc2ccccc21
InChIInChI=1S/C25H33FN2O/c1-20(2)25(29)28-16-9-5-3-4-8-15-27(18-21-11-10-13-23(26)17-21)19-22-12-6-7-14-24(22)28/h6-7,10-14,17,20H,3-5,8-9,15-16,18-19H2,1-2H3
InChIKeyPYMDZVTVZYMIJZ-UHFFFAOYSA-N
MW396.55 g/mol
LogP5.78
Rot. Bonds3

About 1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one

1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one (PubChem CID 110074906) has the molecular formula C25H33FN2O and a molecular weight of 396.55 g/mol. Its IUPAC name is 1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
PubChem CID110074906
Molecular FormulaC25H33FN2O
Molecular Weight396.55 g/mol
Exact Mass396.26
IUPAC Name1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCCCCCN(Cc2cccc(F)c2)Cc2ccccc21
InChIInChI=1S/C25H33FN2O/c1-20(2)25(29)28-16-9-5-3-4-8-15-27(18-21-11-10-13-23(26)17-21)19-22-12-6-7-14-24(22)28/h6-7,10-14,17,20H,3-5,8-9,15-16,18-19H2,1-2H3
InChIKeyPYMDZVTVZYMIJZ-UHFFFAOYSA-N
XLogP5.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[10-[2-(4-fluoro-2-methylphenyl)acetyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110074386
2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110074393
1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110063741
(2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one
CID 133067228
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(3-fluorophenyl)methyl-methylamino]propan-1-one
CID 8516194
2,3-dihydroindol-1-yl-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]methanone
CID 172904104
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067306
N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-(3-fluorophenyl)acetamide
CID 95092008
1-[10-(3,5-dichlorobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067176
5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 155926291
1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133065846
1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110074555

Frequently Asked Questions

What is the IUPAC name of 1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one (CID 110074906) is 1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCCCCCN(Cc2cccc(F)c2)Cc2ccccc21.
What is the InChIKey of 1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one?
The InChIKey is PYMDZVTVZYMIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O/c1-20(2)25(29)28-16-9-5-3-4-8-15-27(18-21-11-10-13-23(26)17-21)19-22-12-6-7-14-24(22)28/h6-7,10-14,17,20H,3-5,8-9,15-16,18-19H2,1-2H3.
What are the key properties of 1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one?
1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one has a molecular weight of 396.55 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110074906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).