(2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C20H23ClN2O5S — CID 38098018

IUPAC(2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C20H23ClN2O5S/c1-13(2)27-16-7-5-15(6-8-16)22-20(24)19-10-11-23(29(3,25)26)17-12-14(21)4-9-18(17)28-19/h4-9,12-13,19H,10-11H2,1-3H3,(H,22,24)/t19-/m1/s1
InChIKeyOKXVRNUAAYOIQP-LJQANCHMSA-N
MW438.93 g/mol
LogP3.68
Rot. Bonds5

About (2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 38098018) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is (2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID38098018
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name(2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C20H23ClN2O5S/c1-13(2)27-16-7-5-15(6-8-16)22-20(24)19-10-11-23(29(3,25)26)17-12-14(21)4-9-18(17)28-19/h4-9,12-13,19H,10-11H2,1-3H3,(H,22,24)/t19-/m1/s1
InChIKeyOKXVRNUAAYOIQP-LJQANCHMSA-N
XLogP3.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490667
N-(3-acetamidophenyl)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925824
(2S)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081463
(2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081462
methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate
CID 43926235
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
methyl 7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxylate
CID 91671578
6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919791
6-chloro-4-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53284716
7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360
7-chloro-5-methylsulfonyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43923759
(2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125074198

Frequently Asked Questions

What is the IUPAC name of (2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 38098018) is (2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CC(C)Oc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1.
What is the InChIKey of (2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is OKXVRNUAAYOIQP-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-13(2)27-16-7-5-15(6-8-16)22-20(24)19-10-11-23(29(3,25)26)17-12-14(21)4-9-18(17)28-19/h4-9,12-13,19H,10-11H2,1-3H3,(H,22,24)/t19-/m1/s1.
What are the key properties of (2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 438.93 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 38098018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).