(2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C20H24N2O4S — CID 98005179

IUPAC(2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)NCCc1ccccc1)O2
InChIInChI=1S/C20H24N2O4S/c1-15-8-9-18-17(14-15)22(27(2,24)25)13-11-19(26-18)20(23)21-12-10-16-6-4-3-5-7-16/h3-9,14,19H,10-13H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyNRYIITMFNWEDGK-LJQANCHMSA-N
MW388.49 g/mol
LogP2.27
Rot. Bonds5

About (2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 98005179) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID98005179
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)NCCc1ccccc1)O2
InChIInChI=1S/C20H24N2O4S/c1-15-8-9-18-17(14-15)22(27(2,24)25)13-11-19(26-18)20(23)21-12-10-16-6-4-3-5-7-16/h3-9,14,19H,10-13H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyNRYIITMFNWEDGK-LJQANCHMSA-N
XLogP2.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081278
(2S)-7-chloro-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490252
7-methyl-N-[(4-methylphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098396
7-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098392
(2R)-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064724
(2R)-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491307
N-(1,3-benzodioxol-5-ylmethyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098342
(2S)-N-cyclopentyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081275
7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360
(2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081280
(2R)-6-methyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94021238
(2S)-N-(2-benzylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491117

Frequently Asked Questions

What is the IUPAC name of (2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 98005179) is (2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)NCCc1ccccc1)O2.
What is the InChIKey of (2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is NRYIITMFNWEDGK-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15-8-9-18-17(14-15)22(27(2,24)25)13-11-19(26-18)20(23)21-12-10-16-6-4-3-5-7-16/h3-9,14,19H,10-13H2,1-2H3,(H,21,23)/t19-/m1/s1.
What are the key properties of (2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 98005179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).