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

C18H19ClN2O5S — CID 93490667

IUPAC(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-25-14-6-4-13(5-7-14)20-18(22)17-9-10-21(27(2,23)24)15-11-12(19)3-8-16(15)26-17/h3-8,11,17H,9-10H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyZFPAQSWAGNVSTH-QGZVFWFLSA-N
MW410.88 g/mol
LogP2.90
Rot. Bonds4

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

(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 93490667) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is (2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID93490667
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-25-14-6-4-13(5-7-14)20-18(22)17-9-10-21(27(2,23)24)15-11-12(19)3-8-16(15)26-17/h3-8,11,17H,9-10H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyZFPAQSWAGNVSTH-QGZVFWFLSA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38098018
N-(3-acetamidophenyl)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925824
methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate
CID 43926235
(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490932
methyl 7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxylate
CID 91671578
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919791
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
(2R)-6-chloro-4-methylsulfonyl-N-naphthalen-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28568245
(2S)-6-chloro-N-(4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491401

Frequently Asked Questions

What is the IUPAC name of (2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 93490667) is (2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is COc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1.
What is the InChIKey of (2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is ZFPAQSWAGNVSTH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-25-14-6-4-13(5-7-14)20-18(22)17-9-10-21(27(2,23)24)15-11-12(19)3-8-16(15)26-17/h3-8,11,17H,9-10H2,1-2H3,(H,20,22)/t17-/m1/s1.
What are the key properties of (2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 410.88 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 93490667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).