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

C21H24N2O5S — CID 95081464

IUPAC(2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESC=CCOc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C21H24N2O5S/c1-4-13-27-17-8-6-16(7-9-17)22-21(24)20-11-12-23(29(3,25)26)18-14-15(2)5-10-19(18)28-20/h4-10,14,20H,1,11-13H2,2-3H3,(H,22,24)/t20-/m1/s1
InChIKeyKDXAUFNHLPXYDX-HXUWFJFHSA-N
MW416.50 g/mol
LogP3.12
Rot. Bonds6

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

(2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 95081464) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID95081464
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESC=CCOc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C21H24N2O5S/c1-4-13-27-17-8-6-16(7-9-17)22-21(24)20-11-12-23(29(3,25)26)18-14-15(2)5-10-19(18)28-20/h4-10,14,20H,1,11-13H2,2-3H3,(H,22,24)/t20-/m1/s1
InChIKeyKDXAUFNHLPXYDX-HXUWFJFHSA-N
XLogP3.12
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080521
(2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081348
(2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081370
(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
(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-(2,4-dimethoxyphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081333

Frequently Asked Questions

What is the IUPAC name of (2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 95081464) is (2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is C=CCOc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1.
What is the InChIKey of (2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is KDXAUFNHLPXYDX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-4-13-27-17-8-6-16(7-9-17)22-21(24)20-11-12-23(29(3,25)26)18-14-15(2)5-10-19(18)28-20/h4-10,14,20H,1,11-13H2,2-3H3,(H,22,24)/t20-/m1/s1.
What are the key properties of (2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 95081464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).