(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C24H23FN2O5S — CID 59604547

IUPAC(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1c(C(=O)N2CCOc3ccc(-c4ccc(CO)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C24H23FN2O5S/c1-15-20(6-8-22(23(15)25)33(2,30)31)24(29)27-9-10-32-21-7-4-16(11-18(21)13-27)17-3-5-19(14-28)26-12-17/h3-8,11-12,28H,9-10,13-14H2,1-2H3
InChIKeyXQLZKMMSQTUIBV-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.13
Rot. Bonds4

About (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604547) has the molecular formula C24H23FN2O5S and a molecular weight of 470.52 g/mol. Its IUPAC name is (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604547
Molecular FormulaC24H23FN2O5S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1c(C(=O)N2CCOc3ccc(-c4ccc(CO)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C24H23FN2O5S/c1-15-20(6-8-22(23(15)25)33(2,30)31)24(29)27-9-10-32-21-7-4-16(11-18(21)13-27)17-3-5-19(14-28)26-12-17/h3-8,11-12,28H,9-10,13-14H2,1-2H3
InChIKeyXQLZKMMSQTUIBV-UHFFFAOYSA-N
XLogP3.13
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604547) is (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1c(C(=O)N2CCOc3ccc(-c4ccc(CO)nc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is XQLZKMMSQTUIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5S/c1-15-20(6-8-22(23(15)25)33(2,30)31)24(29)27-9-10-32-21-7-4-16(11-18(21)13-27)17-3-5-19(14-28)26-12-17/h3-8,11-12,28H,9-10,13-14H2,1-2H3.
What are the key properties of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 470.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).