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

C20H24N2O4S — CID 95081280

IUPAC(2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)N[C@@H](C)c1ccccc1)O2
InChIInChI=1S/C20H24N2O4S/c1-14-9-10-18-17(13-14)22(27(3,24)25)12-11-19(26-18)20(23)21-15(2)16-7-5-4-6-8-16/h4-10,13,15,19H,11-12H2,1-3H3,(H,21,23)/t15-,19+/m0/s1
InChIKeyBMDVEIQHHAEJCY-HNAYVOBHSA-N
MW388.49 g/mol
LogP2.79
Rot. Bonds4

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

(2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 95081280) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID95081280
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)N[C@@H](C)c1ccccc1)O2
InChIInChI=1S/C20H24N2O4S/c1-14-9-10-18-17(13-14)22(27(3,24)25)12-11-19(26-18)20(23)21-15(2)16-7-5-4-6-8-16/h4-10,13,15,19H,11-12H2,1-3H3,(H,21,23)/t15-,19+/m0/s1
InChIKeyBMDVEIQHHAEJCY-HNAYVOBHSA-N
XLogP2.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94020420
(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081278
(2S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014006
N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46776142
7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360
6-chloro-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132763368
(2R)-N-(2,6-dimethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081294
(2S)-7-methyl-N-(3-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081286
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024595
7-methyl-N-[(4-methylphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098396
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081246
(2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081370

Frequently Asked Questions

What is the IUPAC name of (2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 95081280) is (2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)N[C@@H](C)c1ccccc1)O2.
What is the InChIKey of (2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is BMDVEIQHHAEJCY-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-14-9-10-18-17(13-14)22(27(3,24)25)12-11-19(26-18)20(23)21-15(2)16-7-5-4-6-8-16/h4-10,13,15,19H,11-12H2,1-3H3,(H,21,23)/t15-,19+/m0/s1.
What are the key properties of (2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.79, 4 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-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 95081280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).