3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

C23H21N3O5S — CID 53097250

IUPAC3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCC3)c(Oc3cccnc3)cc1O2
InChIInChI=1S/C23H21N3O5S/c1-15-6-7-19-18(11-15)25-23(27)17-12-22(32(28,29)26-9-2-3-10-26)21(13-20(17)31-19)30-16-5-4-8-24-14-16/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,27)
InChIKeyKPCQBZDWCTWSHU-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.32
Rot. Bonds4

About 3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 53097250) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID53097250
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCC3)c(Oc3cccnc3)cc1O2
InChIInChI=1S/C23H21N3O5S/c1-15-6-7-19-18(11-15)25-23(27)17-12-22(32(28,29)26-9-2-3-10-26)21(13-20(17)31-19)30-16-5-4-8-24-14-16/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,27)
InChIKeyKPCQBZDWCTWSHU-UHFFFAOYSA-N
XLogP4.32
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 53097250) is 3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCC3)c(Oc3cccnc3)cc1O2.
What is the InChIKey of 3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is KPCQBZDWCTWSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-15-6-7-19-18(11-15)25-23(27)17-12-22(32(28,29)26-9-2-3-10-26)21(13-20(17)31-19)30-16-5-4-8-24-14-16/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,27).
What are the key properties of 3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 451.50 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53097250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).