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

C18H19FN2O4S — CID 95081370

IUPAC(2R)-N-(4-fluorophenyl)-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)Nc1ccc(F)cc1)O2
InChIInChI=1S/C18H19FN2O4S/c1-12-3-8-16-15(11-12)21(26(2,23)24)10-9-17(25-16)18(22)20-14-6-4-13(19)5-7-14/h3-8,11,17H,9-10H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyJPWHSDXIMNLJCU-QGZVFWFLSA-N
MW378.43 g/mol
LogP2.69
Rot. Bonds3

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

(2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 95081370) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID95081370
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name(2R)-N-(4-fluorophenyl)-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)Nc1ccc(F)cc1)O2
InChIInChI=1S/C18H19FN2O4S/c1-12-3-8-16-15(11-12)21(26(2,23)24)10-9-17(25-16)18(22)20-14-6-4-13(19)5-7-14/h3-8,11,17H,9-10H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyJPWHSDXIMNLJCU-QGZVFWFLSA-N
XLogP2.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360
(2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081348
(2S)-7-methyl-N-(3-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081286
N-(3-chloro-4-methylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098408
(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-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
(2R)-N-(2,6-dimethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081294
(2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081464
(2S)-N-cyclopentyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081275
(2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081462
(2S)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081463
(2S)-N-(3,4-difluorophenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38095708

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 95081370) is (2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-fluorophenyl)-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)Nc1ccc(F)cc1)O2.
What is the InChIKey of (2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is JPWHSDXIMNLJCU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-12-3-8-16-15(11-12)21(26(2,23)24)10-9-17(25-16)18(22)20-14-6-4-13(19)5-7-14/h3-8,11,17H,9-10H2,1-2H3,(H,20,22)/t17-/m1/s1.
What are the key properties of (2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 95081370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).