3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide

C29H33N3O3 — CID 155992288

IUPAC3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
SMILESNC(=O)c1cccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)c1
InChIInChI=1S/C29H33N3O3/c30-29(34)24-11-9-10-22(18-24)23-14-15-27-25(19-23)20-31-16-7-2-1-3-8-17-32(27)28(33)21-35-26-12-5-4-6-13-26/h4-6,9-15,18-19,31H,1-3,7-8,16-17,20-21H2,(H2,30,34)
InChIKeyKFSPEMPOSDOTBQ-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.92
Rot. Bonds5

About 3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide

3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide (PubChem CID 155992288) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide.

Molecular Properties

Compound Name3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
PubChem CID155992288
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
SMILESNC(=O)c1cccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)c1
InChIInChI=1S/C29H33N3O3/c30-29(34)24-11-9-10-22(18-24)23-14-15-27-25(19-23)20-31-16-7-2-1-3-8-17-32(27)28(33)21-35-26-12-5-4-6-13-26/h4-6,9-15,18-19,31H,1-3,7-8,16-17,20-21H2,(H2,30,34)
InChIKeyKFSPEMPOSDOTBQ-UHFFFAOYSA-N
XLogP4.92
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide with MolForge

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Related Compounds

1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone
CID 110069753
N-[(1-methylpiperidin-4-yl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995387
2-(2-methoxyacetyl)-N-(2-phenoxyethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995270
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenoxy)ethanone
CID 2788983
2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995217
pyridin-3-yl-(14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)methanone
CID 155992225
N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995254
2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995216
1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one
CID 155992329
10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 155994018
7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 70854021
2-methoxy-1-[14-(4-methyl-1,4-diazepan-1-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110070298

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide?
The IUPAC name of 3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide (CID 155992288) is 3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide.
What is the SMILES notation for 3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide?
The canonical SMILES for 3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide is NC(=O)c1cccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)c1.
What is the InChIKey of 3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide?
The InChIKey is KFSPEMPOSDOTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c30-29(34)24-11-9-10-22(18-24)23-14-15-27-25(19-23)20-31-16-7-2-1-3-8-17-32(27)28(33)21-35-26-12-5-4-6-13-26/h4-6,9-15,18-19,31H,1-3,7-8,16-17,20-21H2,(H2,30,34).
What are the key properties of 3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide?
3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide has a molecular weight of 471.60 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide is sourced from PubChem (CID 155992288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).