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

C22H22ClN3O2 — CID 56754859

IUPAC7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESC=CCn1cc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cn1
InChIInChI=1S/C22H22ClN3O2/c1-2-6-26-14-16(12-24-26)13-25-7-8-28-22-19(15-25)9-18(11-21(22)27)17-4-3-5-20(23)10-17/h2-5,9-12,14,27H,1,6-8,13,15H2
InChIKeyVWIWQKROHCNNOC-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.49
Rot. Bonds5

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

7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56754859) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56754859
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESC=CCn1cc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cn1
InChIInChI=1S/C22H22ClN3O2/c1-2-6-26-14-16(12-24-26)13-25-7-8-28-22-19(15-25)9-18(11-21(22)27)17-4-3-5-20(23)10-17/h2-5,9-12,14,27H,1,6-8,13,15H2
InChIKeyVWIWQKROHCNNOC-UHFFFAOYSA-N
XLogP4.49
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56754859) is 7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is C=CCn1cc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cn1.
What is the InChIKey of 7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is VWIWQKROHCNNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-2-6-26-14-16(12-24-26)13-25-7-8-28-22-19(15-25)9-18(11-21(22)27)17-4-3-5-20(23)10-17/h2-5,9-12,14,27H,1,6-8,13,15H2.
What are the key properties of 7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 395.89 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-4-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56754859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).