3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

C24H29N3O5S — CID 95081030

IUPAC3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCCC3)c(NC[C@H]3CCCO3)cc1O2
InChIInChI=1S/C24H29N3O5S/c1-16-7-8-21-19(12-16)26-24(28)18-13-23(33(29,30)27-9-3-2-4-10-27)20(14-22(18)32-21)25-15-17-6-5-11-31-17/h7-8,12-14,17,25H,2-6,9-11,15H2,1H3,(H,26,28)/t17-/m1/s1
InChIKeyCTLRSISKGIGSKI-QGZVFWFLSA-N
MW471.58 g/mol
LogP4.12
Rot. Bonds5

About 3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 95081030) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID95081030
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCCC3)c(NC[C@H]3CCCO3)cc1O2
InChIInChI=1S/C24H29N3O5S/c1-16-7-8-21-19(12-16)26-24(28)18-13-23(33(29,30)27-9-3-2-4-10-27)20(14-22(18)32-21)25-15-17-6-5-11-31-17/h7-8,12-14,17,25H,2-6,9-11,15H2,1H3,(H,26,28)/t17-/m1/s1
InChIKeyCTLRSISKGIGSKI-QGZVFWFLSA-N
XLogP4.12
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 95081030) is 3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCCC3)c(NC[C@H]3CCCO3)cc1O2.
What is the InChIKey of 3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is CTLRSISKGIGSKI-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-16-7-8-21-19(12-16)26-24(28)18-13-23(33(29,30)27-9-3-2-4-10-27)20(14-22(18)32-21)25-15-17-6-5-11-31-17/h7-8,12-14,17,25H,2-6,9-11,15H2,1H3,(H,26,28)/t17-/m1/s1.
What are the key properties of 3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 471.58 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 95081030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).