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

C19H22N2O4S — CID 95081278

IUPAC(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)NCc1ccccc1)O2
InChIInChI=1S/C19H22N2O4S/c1-14-8-9-17-16(12-14)21(26(2,23)24)11-10-18(25-17)19(22)20-13-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,20,22)/t18-/m1/s1
InChIKeyUUGSMBQYLHPHEX-GOSISDBHSA-N
MW374.46 g/mol
LogP2.23
Rot. Bonds4

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

(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 95081278) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID95081278
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)NCc1ccccc1)O2
InChIInChI=1S/C19H22N2O4S/c1-14-8-9-17-16(12-14)21(26(2,23)24)11-10-18(25-17)19(22)20-13-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,20,22)/t18-/m1/s1
InChIKeyUUGSMBQYLHPHEX-GOSISDBHSA-N
XLogP2.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-N-[(4-methylphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098396
(2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 98005179
N-(1,3-benzodioxol-5-ylmethyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098342
(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
(2S)-N-[(4-fluorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023950
7-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098392
(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)-N-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491298
(2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081348
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 95081278) is (2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)NCc1ccccc1)O2.
What is the InChIKey of (2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is UUGSMBQYLHPHEX-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-14-8-9-17-16(12-14)21(26(2,23)24)11-10-18(25-17)19(22)20-13-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,20,22)/t18-/m1/s1.
What are the key properties of (2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 95081278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).