[7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone

C32H28N2O4S — CID 45245484

IUPAC[7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCOc2c(cc(-c3ccc4sc5ccccc5c4c3)cc2OCC2CCOC2)C1
InChIInChI=1S/C32H28N2O4S/c35-32(27-6-3-4-11-33-27)34-12-14-37-31-24(18-34)15-23(17-28(31)38-20-21-10-13-36-19-21)22-8-9-30-26(16-22)25-5-1-2-7-29(25)39-30/h1-9,11,15-17,21H,10,12-14,18-20H2
InChIKeyJNSXFCIKXLPYBN-UHFFFAOYSA-N
MW536.65 g/mol
LogP6.57
Rot. Bonds5

About [7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone

[7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone (PubChem CID 45245484) has the molecular formula C32H28N2O4S and a molecular weight of 536.65 g/mol. Its IUPAC name is [7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone
PubChem CID45245484
Molecular FormulaC32H28N2O4S
Molecular Weight536.65 g/mol
Exact Mass536.18
IUPAC Name[7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCOc2c(cc(-c3ccc4sc5ccccc5c4c3)cc2OCC2CCOC2)C1
InChIInChI=1S/C32H28N2O4S/c35-32(27-6-3-4-11-33-27)34-12-14-37-31-24(18-34)15-23(17-28(31)38-20-21-10-13-36-19-21)22-8-9-30-26(16-22)25-5-1-2-7-29(25)39-30/h1-9,11,15-17,21H,10,12-14,18-20H2
InChIKeyJNSXFCIKXLPYBN-UHFFFAOYSA-N
XLogP6.57
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

(7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 26347883
[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 45192242
[7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 26281400
1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 75099364
1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 45201710
4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42329919
[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone
CID 45196284
[7-(1-benzothiophen-3-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclobutylmethanone
CID 26357443
1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 26363117
1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
CID 26323507
1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
CID 45197363
[7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone
CID 42500487

Frequently Asked Questions

What is the IUPAC name of [7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone?
The IUPAC name of [7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone (CID 45245484) is [7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCOc2c(cc(-c3ccc4sc5ccccc5c4c3)cc2OCC2CCOC2)C1.
What is the InChIKey of [7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone?
The InChIKey is JNSXFCIKXLPYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4S/c35-32(27-6-3-4-11-33-27)34-12-14-37-31-24(18-34)15-23(17-28(31)38-20-21-10-13-36-19-21)22-8-9-30-26(16-22)25-5-1-2-7-29(25)39-30/h1-9,11,15-17,21H,10,12-14,18-20H2.
What are the key properties of [7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone?
[7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone has a molecular weight of 536.65 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 45245484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).