7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C22H20ClN3O2 — CID 56752590

IUPAC7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccc(Cl)c2)cc2c1OCCN(c1cc(C3CC3)ncn1)C2
InChIInChI=1S/C22H20ClN3O2/c23-18-3-1-2-15(9-18)16-8-17-12-26(6-7-28-22(17)20(27)10-16)21-11-19(14-4-5-14)24-13-25-21/h1-3,8-11,13-14,27H,4-7,12H2
InChIKeyXEDRCHGOESTFIA-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.78
Rot. Bonds3

About 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56752590) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56752590
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccc(Cl)c2)cc2c1OCCN(c1cc(C3CC3)ncn1)C2
InChIInChI=1S/C22H20ClN3O2/c23-18-3-1-2-15(9-18)16-8-17-12-26(6-7-28-22(17)20(27)10-16)21-11-19(14-4-5-14)24-13-25-21/h1-3,8-11,13-14,27H,4-7,12H2
InChIKeyXEDRCHGOESTFIA-UHFFFAOYSA-N
XLogP4.78
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56752590) is 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2cccc(Cl)c2)cc2c1OCCN(c1cc(C3CC3)ncn1)C2.
What is the InChIKey of 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is XEDRCHGOESTFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-18-3-1-2-15(9-18)16-8-17-12-26(6-7-28-22(17)20(27)10-16)21-11-19(14-4-5-14)24-13-25-21/h1-3,8-11,13-14,27H,4-7,12H2.
What are the key properties of 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 393.87 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56752590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).