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

C21H29N3O2 — CID 45165742

IUPACcyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESCn1cc(CN2CCOc3ccc(C(O)C4CCCCC4)cc3C2)cn1
InChIInChI=1S/C21H29N3O2/c1-23-13-16(12-22-23)14-24-9-10-26-20-8-7-18(11-19(20)15-24)21(25)17-5-3-2-4-6-17/h7-8,11-13,17,21,25H,2-6,9-10,14-15H2,1H3
InChIKeyGVOHYDWVDMUMJE-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.43
Rot. Bonds4

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

cyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (PubChem CID 45165742) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is cyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.

Molecular Properties

Compound Namecyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
PubChem CID45165742
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Namecyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESCn1cc(CN2CCOc3ccc(C(O)C4CCCCC4)cc3C2)cn1
InChIInChI=1S/C21H29N3O2/c1-23-13-16(12-22-23)14-24-9-10-26-20-8-7-18(11-19(20)15-24)21(25)17-5-3-2-4-6-17/h7-8,11-13,17,21,25H,2-6,9-10,14-15H2,1H3
InChIKeyGVOHYDWVDMUMJE-UHFFFAOYSA-N
XLogP3.43
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The IUPAC name of cyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (CID 45165742) is cyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.
What is the SMILES notation for cyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The canonical SMILES for cyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is Cn1cc(CN2CCOc3ccc(C(O)C4CCCCC4)cc3C2)cn1.
What is the InChIKey of cyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The InChIKey is GVOHYDWVDMUMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-23-13-16(12-22-23)14-24-9-10-26-20-8-7-18(11-19(20)15-24)21(25)17-5-3-2-4-6-17/h7-8,11-13,17,21,25H,2-6,9-10,14-15H2,1H3.
What are the key properties of cyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
cyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol has a molecular weight of 355.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is sourced from PubChem (CID 45165742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).