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

C27H35FN2O2 — CID 110074386

IUPAC1-[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
SMILESCc1cc(F)ccc1CC(=O)N1CCCCCCCN(C(=O)C(C)C)c2ccccc2C1
InChIInChI=1S/C27H35FN2O2/c1-20(2)27(32)30-16-10-6-4-5-9-15-29(19-23-11-7-8-12-25(23)30)26(31)18-22-13-14-24(28)17-21(22)3/h7-8,11-14,17,20H,4-6,9-10,15-16,18-19H2,1-3H3
InChIKeyFBLVSBSIPGZSPU-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.66
Rot. Bonds3

About 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

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 (PubChem CID 110074386) has the molecular formula C27H35FN2O2 and a molecular weight of 438.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID110074386
Molecular FormulaC27H35FN2O2
Molecular Weight438.59 g/mol
Exact Mass438.27
IUPAC Name1-[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
SMILESCc1cc(F)ccc1CC(=O)N1CCCCCCCN(C(=O)C(C)C)c2ccccc2C1
InChIInChI=1S/C27H35FN2O2/c1-20(2)27(32)30-16-10-6-4-5-9-15-29(19-23-11-7-8-12-25(23)30)26(31)18-22-13-14-24(28)17-21(22)3/h7-8,11-14,17,20H,4-6,9-10,15-16,18-19H2,1-3H3
InChIKeyFBLVSBSIPGZSPU-UHFFFAOYSA-N
XLogP5.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
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-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110074906
(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
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
4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide
CID 110074392
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067306
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
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-fluoro-2-methylphenyl)methylamino]ethanone
CID 119106847
1-[10-(2,5-dimethylthiophene-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133068060
1-[14-fluoro-10-[2-(2-methoxyphenyl)acetyl]-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110075770
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)ccc1CC(=O)N1CCCCCCCN(C(=O)C(C)C)c2ccccc2C1.
What is the InChIKey of 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?
The InChIKey is FBLVSBSIPGZSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O2/c1-20(2)27(32)30-16-10-6-4-5-9-15-29(19-23-11-7-8-12-25(23)30)26(31)18-22-13-14-24(28)17-21(22)3/h7-8,11-14,17,20H,4-6,9-10,15-16,18-19H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 438.59 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110074386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).