N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide

C26H24F2N2O4S — CID 46390219

IUPACN-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
SMILESO=C(C1CC1)N(Cc1ccc2c(c1)CN(S(=O)(=O)c1cc(F)cc(F)c1)CCO2)c1ccccc1
InChIInChI=1S/C26H24F2N2O4S/c27-21-13-22(28)15-24(14-21)35(32,33)29-10-11-34-25-9-6-18(12-20(25)17-29)16-30(26(31)19-7-8-19)23-4-2-1-3-5-23/h1-6,9,12-15,19H,7-8,10-11,16-17H2
InChIKeyMXTBPAFIPPYIAB-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.49
Rot. Bonds6

About N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide

N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide (PubChem CID 46390219) has the molecular formula C26H24F2N2O4S and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
PubChem CID46390219
Molecular FormulaC26H24F2N2O4S
Molecular Weight498.55 g/mol
Exact Mass498.14
IUPAC NameN-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
SMILESO=C(C1CC1)N(Cc1ccc2c(c1)CN(S(=O)(=O)c1cc(F)cc(F)c1)CCO2)c1ccccc1
InChIInChI=1S/C26H24F2N2O4S/c27-21-13-22(28)15-24(14-21)35(32,33)29-10-11-34-25-9-6-18(12-20(25)17-29)16-30(26(31)19-7-8-19)23-4-2-1-3-5-23/h1-6,9,12-15,19H,7-8,10-11,16-17H2
InChIKeyMXTBPAFIPPYIAB-UHFFFAOYSA-N
XLogP4.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[2-(4-methylphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 50832839
N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 46390197
N-(4-methylphenyl)-N-[[4-(3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832955
4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843297
N-(4-methylphenyl)-N-[(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
CID 50833023
7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837708
7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837654
4-(3-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843221
N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843380
7-[(2-chlorophenyl)methoxymethyl]-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837893
4-benzylsulfonyl-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837842
7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837816

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide?
The IUPAC name of N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide (CID 46390219) is N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide.
What is the SMILES notation for N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide?
The canonical SMILES for N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide is O=C(C1CC1)N(Cc1ccc2c(c1)CN(S(=O)(=O)c1cc(F)cc(F)c1)CCO2)c1ccccc1.
What is the InChIKey of N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide?
The InChIKey is MXTBPAFIPPYIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O4S/c27-21-13-22(28)15-24(14-21)35(32,33)29-10-11-34-25-9-6-18(12-20(25)17-29)16-30(26(31)19-7-8-19)23-4-2-1-3-5-23/h1-6,9,12-15,19H,7-8,10-11,16-17H2.
What are the key properties of N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide?
N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide has a molecular weight of 498.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide is sourced from PubChem (CID 46390219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).