[(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol

C26H31ClN4O2 — CID 42247799

About [(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol

[(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol (PubChem CID 42247799) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is [(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol
• PubChem CID: 42247799
• Molecular Formula: C26H31ClN4O2
• Molecular Weight: 467.01 g/mol
• Exact Mass: 466.21
• IUPAC Name: [(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol
• SMILES: OC[C@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CCO2
• InChI: InChI=1S/C26H31ClN4O2/c27-22-7-9-26(28-15-22)31-11-3-5-23(31)18-29-12-13-33-25-8-6-20(14-21(25)17-29)16-30-10-2-1-4-24(30)19-32/h3,5-9,11,14-15,24,32H,1-2,4,10,12-13,16-19H2/t24-/m1/s1
• InChIKey: WEJNKRFBAPXTHA-XMMPIXPASA-N
• XLogP: 4.27
• TPSA: 53.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.01
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol?

The IUPAC name of [(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol (CID 42247799) is [(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol.

What is the SMILES notation for [(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol?

The canonical SMILES for [(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol is OC[C@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CCO2.

What is the InChIKey of [(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol?

The InChIKey is WEJNKRFBAPXTHA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31ClN4O2/c27-22-7-9-26(28-15-22)31-11-3-5-23(31)18-29-12-13-33-25-8-6-20(14-21(25)17-29)16-30-10-2-1-4-24(30)19-32/h3,5-9,11,14-15,24,32H,1-2,4,10,12-13,16-19H2/t24-/m1/s1.

What are the key properties of [(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol?

[(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol has a molecular weight of 467.01 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol is sourced from PubChem (CID 42247799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).