[(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone

C18H17Cl2NO2 — CID 57392875

IUPAC[(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone
SMILESC[C@@H]1COc2ccc(Cl)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2NO2/c1-11-10-23-17-8-7-15(20)9-16(17)12(2)21(11)18(22)13-3-5-14(19)6-4-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyJNYTYLPKKZORKE-NEPJUHHUSA-N
MW350.25 g/mol
LogP4.98
Rot. Bonds1

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

[(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone (PubChem CID 57392875) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is [(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone
PubChem CID57392875
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name[(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone
SMILESC[C@@H]1COc2ccc(Cl)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2NO2/c1-11-10-23-17-8-7-15(20)9-16(17)12(2)21(11)18(22)13-3-5-14(19)6-4-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyJNYTYLPKKZORKE-NEPJUHHUSA-N
XLogP4.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone (CID 57392875) is [(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone is C[C@@H]1COc2ccc(Cl)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone?
The InChIKey is JNYTYLPKKZORKE-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c1-11-10-23-17-8-7-15(20)9-16(17)12(2)21(11)18(22)13-3-5-14(19)6-4-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone?
[(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone has a molecular weight of 350.25 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-7-chloro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 57392875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).