5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide

C20H22ClFN2O3 — CID 45181589

IUPAC5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide
SMILESCOc1ccc2c(c1)OC(C)CN(CCNC(=O)c1cc(Cl)ccc1F)C2
InChIInChI=1S/C20H22ClFN2O3/c1-13-11-24(12-14-3-5-16(26-2)10-19(14)27-13)8-7-23-20(25)17-9-15(21)4-6-18(17)22/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,23,25)
InChIKeyDLTNYQGRFMNDAA-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.50
Rot. Bonds5

About 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide

5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide (PubChem CID 45181589) has the molecular formula C20H22ClFN2O3 and a molecular weight of 392.86 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide
PubChem CID45181589
Molecular FormulaC20H22ClFN2O3
Molecular Weight392.86 g/mol
Exact Mass392.13
IUPAC Name5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide
SMILESCOc1ccc2c(c1)OC(C)CN(CCNC(=O)c1cc(Cl)ccc1F)C2
InChIInChI=1S/C20H22ClFN2O3/c1-13-11-24(12-14-3-5-16(26-2)10-19(14)27-13)8-7-23-20(25)17-9-15(21)4-6-18(17)22/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,23,25)
InChIKeyDLTNYQGRFMNDAA-UHFFFAOYSA-N
XLogP3.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide (CID 45181589) is 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide is COc1ccc2c(c1)OC(C)CN(CCNC(=O)c1cc(Cl)ccc1F)C2.
What is the InChIKey of 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide?
The InChIKey is DLTNYQGRFMNDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3/c1-13-11-24(12-14-3-5-16(26-2)10-19(14)27-13)8-7-23-20(25)17-9-15(21)4-6-18(17)22/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,23,25).
What are the key properties of 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide?
5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide has a molecular weight of 392.86 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide is sourced from PubChem (CID 45181589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).