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

C27H23FN4O2S — CID 118758871

IUPAC7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1cc(-c2cc(O)c3c(c2)CN(Cc2cccn2-c2nccs2)CCO3)nc2cc(F)ccc12
InChIInChI=1S/C27H23FN4O2S/c1-17-11-23(30-24-14-20(28)4-5-22(17)24)18-12-19-15-31(8-9-34-26(19)25(33)13-18)16-21-3-2-7-32(21)27-29-6-10-35-27/h2-7,10-14,33H,8-9,15-16H2,1H3
InChIKeyQAJCMZQELVUUPB-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.70
Rot. Bonds4

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

7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 118758871) has the molecular formula C27H23FN4O2S and a molecular weight of 486.57 g/mol. Its IUPAC name is 7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID118758871
Molecular FormulaC27H23FN4O2S
Molecular Weight486.57 g/mol
Exact Mass486.15
IUPAC Name7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1cc(-c2cc(O)c3c(c2)CN(Cc2cccn2-c2nccs2)CCO3)nc2cc(F)ccc12
InChIInChI=1S/C27H23FN4O2S/c1-17-11-23(30-24-14-20(28)4-5-22(17)24)18-12-19-15-31(8-9-34-26(19)25(33)13-18)16-21-3-2-7-32(21)27-29-6-10-35-27/h2-7,10-14,33H,8-9,15-16H2,1H3
InChIKeyQAJCMZQELVUUPB-UHFFFAOYSA-N
XLogP5.70
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 118758871) is 7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1cc(-c2cc(O)c3c(c2)CN(Cc2cccn2-c2nccs2)CCO3)nc2cc(F)ccc12.
What is the InChIKey of 7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is QAJCMZQELVUUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2S/c1-17-11-23(30-24-14-20(28)4-5-22(17)24)18-12-19-15-31(8-9-34-26(19)25(33)13-18)16-21-3-2-7-32(21)27-29-6-10-35-27/h2-7,10-14,33H,8-9,15-16H2,1H3.
What are the key properties of 7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 486.57 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-fluoro-4-methylquinolin-2-yl)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 118758871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).