4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C20H18ClNO2S — CID 26344351

IUPAC4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccs2)cc2c1OCCN(Cc1cccc(Cl)c1)C2
InChIInChI=1S/C20H18ClNO2S/c21-17-4-1-3-14(9-17)12-22-6-7-24-20-16(13-22)10-15(11-18(20)23)19-5-2-8-25-19/h1-5,8-11,23H,6-7,12-13H2
InChIKeyNELRAIOCYINQOT-UHFFFAOYSA-N
MW371.89 g/mol
LogP5.17
Rot. Bonds3

About 4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 26344351) has the molecular formula C20H18ClNO2S and a molecular weight of 371.89 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID26344351
Molecular FormulaC20H18ClNO2S
Molecular Weight371.89 g/mol
Exact Mass371.07
IUPAC Name4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccs2)cc2c1OCCN(Cc1cccc(Cl)c1)C2
InChIInChI=1S/C20H18ClNO2S/c21-17-4-1-3-14(9-17)12-22-6-7-24-20-16(13-22)10-15(11-18(20)23)19-5-2-8-25-19/h1-5,8-11,23H,6-7,12-13H2
InChIKeyNELRAIOCYINQOT-UHFFFAOYSA-N
XLogP5.17
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42172190
4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42429926
4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26324387
7-(3-chlorophenyl)-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26404930
7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56758410
N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
CID 26277902
7-(3-chlorophenyl)-4-(2-morpholin-4-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56740353
4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480249
7-(1-benzothiophen-3-yl)-4-[(3-chlorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180260
7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56743545
7-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42539369
7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56750336

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 26344351) is 4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2cccs2)cc2c1OCCN(Cc1cccc(Cl)c1)C2.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is NELRAIOCYINQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2S/c21-17-4-1-3-14(9-17)12-22-6-7-24-20-16(13-22)10-15(11-18(20)23)19-5-2-8-25-19/h1-5,8-11,23H,6-7,12-13H2.
What are the key properties of 4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 371.89 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 26344351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).