1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one

C17H16ClNO3S — CID 171139322

IUPAC1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(CO)cs1)N1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C17H16ClNO3S/c18-14-1-3-16-13(8-14)9-19(5-6-22-16)17(21)4-2-15-7-12(10-20)11-23-15/h1-4,7-8,11,20H,5-6,9-10H2
InChIKeyYLEJFUZASAHJKV-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.33
Rot. Bonds3

About 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one

1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one (PubChem CID 171139322) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
PubChem CID171139322
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(CO)cs1)N1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C17H16ClNO3S/c18-14-1-3-16-13(8-14)9-19(5-6-22-16)17(21)4-2-15-7-12(10-20)11-23-15/h1-4,7-8,11,20H,5-6,9-10H2
InChIKeyYLEJFUZASAHJKV-UHFFFAOYSA-N
XLogP3.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122566912
1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139510
1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139730
1-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]piperidin-2-one
CID 72873021
3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one
CID 171139940
7-chloro-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46997360
9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 171139978
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone
CID 166331484
7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46994855
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401
1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139357
3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55914109

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The IUPAC name of 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one (CID 171139322) is 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one is O=C(C=Cc1cc(CO)cs1)N1CCOc2ccc(Cl)cc2C1.
What is the InChIKey of 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The InChIKey is YLEJFUZASAHJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c18-14-1-3-16-13(8-14)9-19(5-6-22-16)17(21)4-2-15-7-12(10-20)11-23-15/h1-4,7-8,11,20H,5-6,9-10H2.
What are the key properties of 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one has a molecular weight of 349.84 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171139322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).