4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine

C27H27F2NO5S — CID 45209409

IUPAC4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccccc1-c1cc2c(c(OCC3CCOC3)c1)OCCN(S(=O)(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C27H27F2NO5S/c1-18-4-2-3-5-23(18)20-12-21-15-30(36(31,32)22-6-7-24(28)25(29)14-22)9-11-34-27(21)26(13-20)35-17-19-8-10-33-16-19/h2-7,12-14,19H,8-11,15-17H2,1H3
InChIKeyPOCPCSSMCUVNNU-UHFFFAOYSA-N
MW515.58 g/mol
LogP4.94
Rot. Bonds6

About 4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine

4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45209409) has the molecular formula C27H27F2NO5S and a molecular weight of 515.58 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45209409
Molecular FormulaC27H27F2NO5S
Molecular Weight515.58 g/mol
Exact Mass515.16
IUPAC Name4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccccc1-c1cc2c(c(OCC3CCOC3)c1)OCCN(S(=O)(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C27H27F2NO5S/c1-18-4-2-3-5-23(18)20-12-21-15-30(36(31,32)22-6-7-24(28)25(29)14-22)9-11-34-27(21)26(13-20)35-17-19-8-10-33-16-19/h2-7,12-14,19H,8-11,15-17H2,1H3
InChIKeyPOCPCSSMCUVNNU-UHFFFAOYSA-N
XLogP4.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42329919
4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45221940
4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26324593
7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-4-(1-propylpiperidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26279188
1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 75099364
[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 45192242
[7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 26281400
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42372636
methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
CID 42500091
7-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42407810
4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42246050
3-[(2-fluoro-5-methylphenoxy)methyl]oxolane
CID 64853732

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine (CID 45209409) is 4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccccc1-c1cc2c(c(OCC3CCOC3)c1)OCCN(S(=O)(=O)c1ccc(F)c(F)c1)C2.
What is the InChIKey of 4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is POCPCSSMCUVNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO5S/c1-18-4-2-3-5-23(18)20-12-21-15-30(36(31,32)22-6-7-24(28)25(29)14-22)9-11-34-27(21)26(13-20)35-17-19-8-10-33-16-19/h2-7,12-14,19H,8-11,15-17H2,1H3.
What are the key properties of 4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 515.58 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45209409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).