[7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone

C22H20ClNO3S — CID 46394330

IUPAC[7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCOc2ccc(COCc3ccccc3Cl)cc2C1
InChIInChI=1S/C22H20ClNO3S/c23-19-5-2-1-4-17(19)15-26-14-16-7-8-20-18(12-16)13-24(9-10-27-20)22(25)21-6-3-11-28-21/h1-8,11-12H,9-10,13-15H2
InChIKeyVRQDCCYTXASLEG-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.15
Rot. Bonds5

About [7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone

[7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone (PubChem CID 46394330) has the molecular formula C22H20ClNO3S and a molecular weight of 413.93 g/mol. Its IUPAC name is [7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
PubChem CID46394330
Molecular FormulaC22H20ClNO3S
Molecular Weight413.93 g/mol
Exact Mass413.09
IUPAC Name[7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCOc2ccc(COCc3ccccc3Cl)cc2C1
InChIInChI=1S/C22H20ClNO3S/c23-19-5-2-1-4-17(19)15-26-14-16-7-8-20-18(12-16)13-24(9-10-27-20)22(25)21-6-3-11-28-21/h1-8,11-12H,9-10,13-15H2
InChIKeyVRQDCCYTXASLEG-UHFFFAOYSA-N
XLogP5.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
CID 142764559
7-[(2-chlorophenyl)methoxymethyl]-4-morpholin-4-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837678
7-[(2-chlorophenyl)methoxymethyl]-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837893
7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837654
cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46394340
N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837923
pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213967
pyridin-3-yl-[(3R)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213964
N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 50832967
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
CID 2926890
7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837765

Frequently Asked Questions

What is the IUPAC name of [7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone (CID 46394330) is [7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCOc2ccc(COCc3ccccc3Cl)cc2C1.
What is the InChIKey of [7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone?
The InChIKey is VRQDCCYTXASLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3S/c23-19-5-2-1-4-17(19)15-26-14-16-7-8-20-18(12-16)13-24(9-10-27-20)22(25)21-6-3-11-28-21/h1-8,11-12H,9-10,13-15H2.
What are the key properties of [7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone?
[7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone has a molecular weight of 413.93 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 46394330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).