7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C21H18N4O2S — CID 56755397

IUPAC7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ncccn1)C2
InChIInChI=1S/C21H18N4O2S/c26-17-11-14(21-24-16-4-1-2-5-18(16)28-21)10-15-12-25(8-9-27-20(15)17)13-19-22-6-3-7-23-19/h1-7,10-11,26H,8-9,12-13H2
InChIKeyBINNQCXULYYSSH-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.85
Rot. Bonds3

About 7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56755397) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56755397
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ncccn1)C2
InChIInChI=1S/C21H18N4O2S/c26-17-11-14(21-24-16-4-1-2-5-18(16)28-21)10-15-12-25(8-9-27-20(15)17)13-19-22-6-3-7-23-19/h1-7,10-11,26H,8-9,12-13H2
InChIKeyBINNQCXULYYSSH-UHFFFAOYSA-N
XLogP3.85
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56755397) is 7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ncccn1)C2.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is BINNQCXULYYSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-17-11-14(21-24-16-4-1-2-5-18(16)28-21)10-15-12-25(8-9-27-20(15)17)13-19-22-6-3-7-23-19/h1-7,10-11,26H,8-9,12-13H2.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 390.47 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-4-(pyrimidin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56755397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).