7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C27H25FN2O4 — CID 42360887

IUPAC7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCOc1ccc(CN2CCOc3c(O)cc(-c4cc(C)c5ccc(F)cc5n4)cc3C2)c(O)c1
InChIInChI=1S/C27H25FN2O4/c1-16-9-23(29-24-12-20(28)4-6-22(16)24)18-10-19-15-30(7-8-34-27(19)26(32)11-18)14-17-3-5-21(33-2)13-25(17)31/h3-6,9-13,31-32H,7-8,14-15H2,1-2H3
InChIKeySYVMNYGNXBFBKW-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.16
Rot. Bonds4

About 7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42360887) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID42360887
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Name7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCOc1ccc(CN2CCOc3c(O)cc(-c4cc(C)c5ccc(F)cc5n4)cc3C2)c(O)c1
InChIInChI=1S/C27H25FN2O4/c1-16-9-23(29-24-12-20(28)4-6-22(16)24)18-10-19-15-30(7-8-34-27(19)26(32)11-18)14-17-3-5-21(33-2)13-25(17)31/h3-6,9-13,31-32H,7-8,14-15H2,1-2H3
InChIKeySYVMNYGNXBFBKW-UHFFFAOYSA-N
XLogP5.16
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42360887) is 7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is COc1ccc(CN2CCOc3c(O)cc(-c4cc(C)c5ccc(F)cc5n4)cc3C2)c(O)c1.
What is the InChIKey of 7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is SYVMNYGNXBFBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-16-9-23(29-24-12-20(28)4-6-22(16)24)18-10-19-15-30(7-8-34-27(19)26(32)11-18)14-17-3-5-21(33-2)13-25(17)31/h3-6,9-13,31-32H,7-8,14-15H2,1-2H3.
What are the key properties of 7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 460.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42360887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).