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

C18H26ClN3O5S — CID 43925949

IUPAC7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCCN2CCOCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C18H26ClN3O5S/c1-28(24,25)22-8-5-17(27-16-4-3-14(19)13-15(16)22)18(23)20-6-2-7-21-9-11-26-12-10-21/h3-4,13,17H,2,5-12H2,1H3,(H,20,23)
InChIKeyGJEMPNDETSZSKY-UHFFFAOYSA-N
MW431.94 g/mol
LogP1.10
Rot. Bonds6

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

7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 43925949) has the molecular formula C18H26ClN3O5S and a molecular weight of 431.94 g/mol. Its IUPAC name is 7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID43925949
Molecular FormulaC18H26ClN3O5S
Molecular Weight431.94 g/mol
Exact Mass431.13
IUPAC Name7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCCN2CCOCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C18H26ClN3O5S/c1-28(24,25)22-8-5-17(27-16-4-3-14(19)13-15(16)22)18(23)20-6-2-7-21-9-11-26-12-10-21/h3-4,13,17H,2,5-12H2,1H3,(H,20,23)
InChIKeyGJEMPNDETSZSKY-UHFFFAOYSA-N
XLogP1.10
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28632153
6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885421
(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38103410
N-butyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924238
(2S)-6-chloro-4-methylsulfonyl-N-(3-piperidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672811
(2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492209
(2R)-6-methyl-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38103400
(2S)-7-chloro-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490252
(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677215
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
7-chloro-5-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925266
methyl 7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxylate
CID 91671578

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of 7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 43925949) is 7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for 7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for 7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCCCN2CCOCC2)Oc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is GJEMPNDETSZSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O5S/c1-28(24,25)22-8-5-17(27-16-4-3-14(19)13-15(16)22)18(23)20-6-2-7-21-9-11-26-12-10-21/h3-4,13,17H,2,5-12H2,1H3,(H,20,23).
What are the key properties of 7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 431.94 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 43925949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).