[(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C20H21ClN2O4S — CID 38106254

IUPAC[(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCS(=O)(=O)N1CC[C@@H](C(=O)N2CCCc3ccccc32)Oc2ccc(Cl)cc21
InChIInChI=1S/C20H21ClN2O4S/c1-28(25,26)23-12-10-19(27-18-9-8-15(21)13-17(18)23)20(24)22-11-4-6-14-5-2-3-7-16(14)22/h2-3,5,7-9,13,19H,4,6,10-12H2,1H3/t19-/m0/s1
InChIKeyGEIUNQTWCZXJNV-IBGZPJMESA-N
MW420.92 g/mol
LogP3.24
Rot. Bonds2

About [(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 38106254) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is [(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID38106254
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name[(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCS(=O)(=O)N1CC[C@@H](C(=O)N2CCCc3ccccc32)Oc2ccc(Cl)cc21
InChIInChI=1S/C20H21ClN2O4S/c1-28(25,26)23-12-10-19(27-18-9-8-15(21)13-17(18)23)20(24)22-11-4-6-14-5-2-3-7-16(14)22/h2-3,5,7-9,13,19H,4,6,10-12H2,1H3/t19-/m0/s1
InChIKeyGEIUNQTWCZXJNV-IBGZPJMESA-N
XLogP3.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone with MolForge

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Related Compounds

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
(4-benzhydrylpiperazin-1-yl)-(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924392
(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone
CID 43926291
N-(3-acetamidophenyl)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925824
(2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490289
(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone
CID 43918707
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 93490178
N-butyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924238
(2S)-7-chloro-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490252
(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490667
7-chloro-N-(2-ethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43919331

Frequently Asked Questions

What is the IUPAC name of [(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 38106254) is [(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is CS(=O)(=O)N1CC[C@@H](C(=O)N2CCCc3ccccc32)Oc2ccc(Cl)cc21.
What is the InChIKey of [(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is GEIUNQTWCZXJNV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-28(25,26)23-12-10-19(27-18-9-8-15(21)13-17(18)23)20(24)22-11-4-6-14-5-2-3-7-16(14)22/h2-3,5,7-9,13,19H,4,6,10-12H2,1H3/t19-/m0/s1.
What are the key properties of [(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 420.92 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 38106254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).