N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide

C24H23F3N4O4 — CID 154499404

IUPACN-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide
SMILESO=C(Cc1ncccn1)NCCN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1O
InChIInChI=1S/C24H23F3N4O4/c25-24(26,27)35-18-5-2-16(3-6-18)17-4-7-20-19(14-17)23(33)31(12-13-34-20)11-10-30-22(32)15-21-28-8-1-9-29-21/h1-9,14,23,33H,10-13,15H2,(H,30,32)
InChIKeyBJBDQKLLAKXRSM-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.09
Rot. Bonds7

About N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide

N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide (PubChem CID 154499404) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide
PubChem CID154499404
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC NameN-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide
SMILESO=C(Cc1ncccn1)NCCN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1O
InChIInChI=1S/C24H23F3N4O4/c25-24(26,27)35-18-5-2-16(3-6-18)17-4-7-20-19(14-17)23(33)31(12-13-34-20)11-10-30-22(32)15-21-28-8-1-9-29-21/h1-9,14,23,33H,10-13,15H2,(H,30,32)
InChIKeyBJBDQKLLAKXRSM-UHFFFAOYSA-N
XLogP3.09
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide?
The IUPAC name of N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide (CID 154499404) is N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide.
What is the SMILES notation for N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide?
The canonical SMILES for N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide is O=C(Cc1ncccn1)NCCN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1O.
What is the InChIKey of N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide?
The InChIKey is BJBDQKLLAKXRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c25-24(26,27)35-18-5-2-16(3-6-18)17-4-7-20-19(14-17)23(33)31(12-13-34-20)11-10-30-22(32)15-21-28-8-1-9-29-21/h1-9,14,23,33H,10-13,15H2,(H,30,32).
What are the key properties of N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide?
N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide has a molecular weight of 488.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide is sourced from PubChem (CID 154499404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).