1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one

C29H36FN5O2 — CID 110074507

IUPAC1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
SMILESCc1c(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)nnn1-c1ccccc1F
InChIInChI=1S/C29H36FN5O2/c1-21(2)19-27(36)34-18-12-6-4-5-11-17-33(20-23-13-7-9-15-25(23)34)29(37)28-22(3)35(32-31-28)26-16-10-8-14-24(26)30/h7-10,13-16,21H,4-6,11-12,17-20H2,1-3H3
InChIKeyNYUODZULOOOHQN-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.70
Rot. Bonds4

About 1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one

1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one (PubChem CID 110074507) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
PubChem CID110074507
Molecular FormulaC29H36FN5O2
Molecular Weight505.64 g/mol
Exact Mass505.29
IUPAC Name1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
SMILESCc1c(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)nnn1-c1ccccc1F
InChIInChI=1S/C29H36FN5O2/c1-21(2)19-27(36)34-18-12-6-4-5-11-17-33(20-23-13-7-9-15-25(23)34)29(37)28-22(3)35(32-31-28)26-16-10-8-14-24(26)30/h7-10,13-16,21H,4-6,11-12,17-20H2,1-3H3
InChIKeyNYUODZULOOOHQN-UHFFFAOYSA-N
XLogP5.70
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133066932
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-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133067465
[1-(3-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-piperidin-1-ylmethanone
CID 53333518
1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one
CID 133066938
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044
3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 133068336
3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074411
3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 133068338
1-[2-[2-(3-methylbutanoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 133067744
3-methyl-1-[10-(2-morpholin-4-ylpyrimidine-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074401
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-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one (CID 110074507) is 1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one is Cc1c(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)nnn1-c1ccccc1F.
What is the InChIKey of 1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one?
The InChIKey is NYUODZULOOOHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-21(2)19-27(36)34-18-12-6-4-5-11-17-33(20-23-13-7-9-15-25(23)34)29(37)28-22(3)35(32-31-28)26-16-10-8-14-24(26)30/h7-10,13-16,21H,4-6,11-12,17-20H2,1-3H3.
What are the key properties of 1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one?
1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 505.64 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110074507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).