[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone

C28H30ClNO4S — CID 42430975

IUPAC[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone
SMILESCC1(C)C[C@@H](C(=O)N2CCOc3c(cc(-c4cccc(Cl)c4)cc3OCc3ccsc3)C2)CCO1
InChIInChI=1S/C28H30ClNO4S/c1-28(2)15-21(6-9-34-28)27(31)30-8-10-32-26-23(16-30)12-22(20-4-3-5-24(29)13-20)14-25(26)33-17-19-7-11-35-18-19/h3-5,7,11-14,18,21H,6,8-10,15-17H2,1-2H3/t21-/m0/s1
InChIKeyXHYPVBAYKIKTCV-NRFANRHFSA-N
MW512.07 g/mol
LogP6.57
Rot. Bonds5

About [7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone

[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone (PubChem CID 42430975) has the molecular formula C28H30ClNO4S and a molecular weight of 512.07 g/mol. Its IUPAC name is [7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone.

Molecular Properties

Compound Name[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone
PubChem CID42430975
Molecular FormulaC28H30ClNO4S
Molecular Weight512.07 g/mol
Exact Mass511.16
IUPAC Name[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone
SMILESCC1(C)C[C@@H](C(=O)N2CCOc3c(cc(-c4cccc(Cl)c4)cc3OCc3ccsc3)C2)CCO1
InChIInChI=1S/C28H30ClNO4S/c1-28(2)15-21(6-9-34-28)27(31)30-8-10-32-26-23(16-30)12-22(20-4-3-5-24(29)13-20)14-25(26)33-17-19-7-11-35-18-19/h3-5,7,11-14,18,21H,6,8-10,15-17H2,1-2H3/t21-/m0/s1
InChIKeyXHYPVBAYKIKTCV-NRFANRHFSA-N
XLogP6.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.07
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone with MolForge

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Related Compounds

[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 95227094
[(4S)-2,2-dimethyloxan-4-yl]-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26350411
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-3-yl)methanone
CID 56755844
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone
CID 56759614
1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 45171316
1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
CID 45184611
cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 42441523
1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 45173961
(4R)-4-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-oxazolidin-2-one
CID 95192437
1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
CID 45248427
[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56709768
(1-aminocyclopropyl)-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;hydrochloride
CID 154889198

Frequently Asked Questions

What is the IUPAC name of [7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone?
The IUPAC name of [7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone (CID 42430975) is [7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone.
What is the SMILES notation for [7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone?
The canonical SMILES for [7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone is CC1(C)C[C@@H](C(=O)N2CCOc3c(cc(-c4cccc(Cl)c4)cc3OCc3ccsc3)C2)CCO1.
What is the InChIKey of [7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone?
The InChIKey is XHYPVBAYKIKTCV-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30ClNO4S/c1-28(2)15-21(6-9-34-28)27(31)30-8-10-32-26-23(16-30)12-22(20-4-3-5-24(29)13-20)14-25(26)33-17-19-7-11-35-18-19/h3-5,7,11-14,18,21H,6,8-10,15-17H2,1-2H3/t21-/m0/s1.
What are the key properties of [7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone?
[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone has a molecular weight of 512.07 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(4S)-2,2-dimethyloxan-4-yl]methanone is sourced from PubChem (CID 42430975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).