cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

C26H31N3O2 — CID 45166907

IUPACcyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESOC(c1ccc2c(c1)CN(Cc1cccn1-c1cccnc1)CCO2)C1CCCCC1
InChIInChI=1S/C26H31N3O2/c30-26(20-6-2-1-3-7-20)21-10-11-25-22(16-21)18-28(14-15-31-25)19-24-9-5-13-29(24)23-8-4-12-27-17-23/h4-5,8-13,16-17,20,26,30H,1-3,6-7,14-15,18-19H2
InChIKeyDBTSUSKIZSSEOC-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.88
Rot. Bonds5

About cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (PubChem CID 45166907) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.

Molecular Properties

Compound Namecyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
PubChem CID45166907
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Namecyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESOC(c1ccc2c(c1)CN(Cc1cccn1-c1cccnc1)CCO2)C1CCCCC1
InChIInChI=1S/C26H31N3O2/c30-26(20-6-2-1-3-7-20)21-10-11-25-22(16-21)18-28(14-15-31-25)19-24-9-5-13-29(24)23-8-4-12-27-17-23/h4-5,8-13,16-17,20,26,30H,1-3,6-7,14-15,18-19H2
InChIKeyDBTSUSKIZSSEOC-UHFFFAOYSA-N
XLogP4.88
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The IUPAC name of cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (CID 45166907) is cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.
What is the SMILES notation for cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The canonical SMILES for cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is OC(c1ccc2c(c1)CN(Cc1cccn1-c1cccnc1)CCO2)C1CCCCC1.
What is the InChIKey of cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The InChIKey is DBTSUSKIZSSEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c30-26(20-6-2-1-3-7-20)21-10-11-25-22(16-21)18-28(14-15-31-25)19-24-9-5-13-29(24)23-8-4-12-27-17-23/h4-5,8-13,16-17,20,26,30H,1-3,6-7,14-15,18-19H2.
What are the key properties of cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol has a molecular weight of 417.55 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is sourced from PubChem (CID 45166907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).