N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide

C24H32F3N3O4 — CID 110069365

IUPACN-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
SMILESCNC(=O)C12CCCCN(C(=O)CCC(F)(F)F)CCOc3ccccc3C(=O)N(CC1)CC2
InChIInChI=1S/C24H32F3N3O4/c1-28-22(33)23-9-4-5-13-29(20(31)8-10-24(25,26)27)16-17-34-19-7-3-2-6-18(19)21(32)30(14-11-23)15-12-23/h2-3,6-7H,4-5,8-17H2,1H3,(H,28,33)
InChIKeyRBRHDFHWHQTQHB-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.39
Rot. Bonds3

About N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide

N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide (PubChem CID 110069365) has the molecular formula C24H32F3N3O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide.

Molecular Properties

Compound NameN-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
PubChem CID110069365
Molecular FormulaC24H32F3N3O4
Molecular Weight483.53 g/mol
Exact Mass483.23
IUPAC NameN-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
SMILESCNC(=O)C12CCCCN(C(=O)CCC(F)(F)F)CCOc3ccccc3C(=O)N(CC1)CC2
InChIInChI=1S/C24H32F3N3O4/c1-28-22(33)23-9-4-5-13-29(20(31)8-10-24(25,26)27)16-17-34-19-7-3-2-6-18(19)21(32)30(14-11-23)15-12-23/h2-3,6-7H,4-5,8-17H2,1H3,(H,28,33)
InChIKeyRBRHDFHWHQTQHB-UHFFFAOYSA-N
XLogP3.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
The IUPAC name of N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide (CID 110069365) is N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide.
What is the SMILES notation for N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
The canonical SMILES for N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide is CNC(=O)C12CCCCN(C(=O)CCC(F)(F)F)CCOc3ccccc3C(=O)N(CC1)CC2.
What is the InChIKey of N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
The InChIKey is RBRHDFHWHQTQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O4/c1-28-22(33)23-9-4-5-13-29(20(31)8-10-24(25,26)27)16-17-34-19-7-3-2-6-18(19)21(32)30(14-11-23)15-12-23/h2-3,6-7H,4-5,8-17H2,1H3,(H,28,33).
What are the key properties of N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide has a molecular weight of 483.53 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide is sourced from PubChem (CID 110069365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).