4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

C22H20F2N2O5S — CID 42166326

IUPAC4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2c(F)cccc2F)C3)n1
InChIInChI=1S/C22H20F2N2O5S/c1-29-19-12-14(18-7-4-8-20(25-18)30-2)11-15-13-26(9-10-31-21(15)19)32(27,28)22-16(23)5-3-6-17(22)24/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyMCYGUHJXUCNECS-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.63
Rot. Bonds5

About 4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42166326) has the molecular formula C22H20F2N2O5S and a molecular weight of 462.47 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42166326
Molecular FormulaC22H20F2N2O5S
Molecular Weight462.47 g/mol
Exact Mass462.11
IUPAC Name4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2c(F)cccc2F)C3)n1
InChIInChI=1S/C22H20F2N2O5S/c1-29-19-12-14(18-7-4-8-20(25-18)30-2)11-15-13-26(9-10-31-21(15)19)32(27,28)22-16(23)5-3-6-17(22)24/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyMCYGUHJXUCNECS-UHFFFAOYSA-N
XLogP3.63
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42430049
9-methoxy-7-(6-methoxy-2-pyridinyl)-4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42275217
4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56703129
(3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 42341014
4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42172091
7-(2,6-dimethoxyphenyl)-9-methoxy-4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42239412
1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
CID 42319295
1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
CID 42212109
4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870627
1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 42340976
[(4S)-2,2-dimethyloxan-4-yl]-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26350411
cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42171155

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 42166326) is 4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2c(F)cccc2F)C3)n1.
What is the InChIKey of 4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is MCYGUHJXUCNECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5S/c1-29-19-12-14(18-7-4-8-20(25-18)30-2)11-15-13-26(9-10-31-21(15)19)32(27,28)22-16(23)5-3-6-17(22)24/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of 4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 462.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42166326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).