N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide

C23H19F3N4O4 — CID 71183201

IUPACN-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide
SMILESO=C(NCCN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O)c1ncccn1
InChIInChI=1S/C23H19F3N4O4/c24-23(25,26)34-17-5-2-15(3-6-17)16-4-7-19-18(14-16)22(32)30(12-13-33-19)11-10-29-21(31)20-27-8-1-9-28-20/h1-9,14H,10-13H2,(H,29,31)
InChIKeyRPXNJCVSRBNJHA-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.31
Rot. Bonds6

About N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide

N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide (PubChem CID 71183201) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide
PubChem CID71183201
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC NameN-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide
SMILESO=C(NCCN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O)c1ncccn1
InChIInChI=1S/C23H19F3N4O4/c24-23(25,26)34-17-5-2-15(3-6-17)16-4-7-19-18(14-16)22(32)30(12-13-33-19)11-10-29-21(31)20-27-8-1-9-28-20/h1-9,14H,10-13H2,(H,29,31)
InChIKeyRPXNJCVSRBNJHA-UHFFFAOYSA-N
XLogP3.31
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide?
The IUPAC name of N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide (CID 71183201) is N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide is O=C(NCCN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O)c1ncccn1.
What is the InChIKey of N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide?
The InChIKey is RPXNJCVSRBNJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c24-23(25,26)34-17-5-2-15(3-6-17)16-4-7-19-18(14-16)22(32)30(12-13-33-19)11-10-29-21(31)20-27-8-1-9-28-20/h1-9,14H,10-13H2,(H,29,31).
What are the key properties of N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide?
N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide has a molecular weight of 472.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-yl]ethyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 71183201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).