9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

C29H31N3O4S — CID 53097041

IUPAC9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccccc2Oc2cc(N3CCC(Cc4ccccc4)CC3)c(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C29H31N3O4S/c33-29-23-19-28(37(34,35)32-14-6-7-15-32)25(20-27(23)36-26-11-5-4-10-24(26)30-29)31-16-12-22(13-17-31)18-21-8-2-1-3-9-21/h1-5,8-11,19-20,22H,6-7,12-18H2,(H,30,33)
InChIKeyCQXSOUFCNCSGKO-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.29
Rot. Bonds5

About 9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 53097041) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID53097041
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccccc2Oc2cc(N3CCC(Cc4ccccc4)CC3)c(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C29H31N3O4S/c33-29-23-19-28(37(34,35)32-14-6-7-15-32)25(20-27(23)36-26-11-5-4-10-24(26)30-29)31-16-12-22(13-17-31)18-21-8-2-1-3-9-21/h1-5,8-11,19-20,22H,6-7,12-18H2,(H,30,33)
InChIKeyCQXSOUFCNCSGKO-UHFFFAOYSA-N
XLogP5.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 53097041) is 9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2ccccc2Oc2cc(N3CCC(Cc4ccccc4)CC3)c(S(=O)(=O)N3CCCC3)cc21.
What is the InChIKey of 9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is CQXSOUFCNCSGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c33-29-23-19-28(37(34,35)32-14-6-7-15-32)25(20-27(23)36-26-11-5-4-10-24(26)30-29)31-16-12-22(13-17-31)18-21-8-2-1-3-9-21/h1-5,8-11,19-20,22H,6-7,12-18H2,(H,30,33).
What are the key properties of 9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 517.65 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53097041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).