[4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol

C25H24N4O2 — CID 126464013

IUPAC[4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)c1ccc2c(c1)CN(Cc1cnn(-c3ccccc3)c1)CCO2
InChIInChI=1S/C25H24N4O2/c30-25(21-5-4-10-26-15-21)20-8-9-24-22(13-20)18-28(11-12-31-24)16-19-14-27-29(17-19)23-6-2-1-3-7-23/h1-10,13-15,17,25,30H,11-12,16,18H2
InChIKeyFVYAJKHQYDGTTK-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.74
Rot. Bonds5

About [4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol

[4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol (PubChem CID 126464013) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
PubChem CID126464013
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name[4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)c1ccc2c(c1)CN(Cc1cnn(-c3ccccc3)c1)CCO2
InChIInChI=1S/C25H24N4O2/c30-25(21-5-4-10-26-15-21)20-8-9-24-22(13-20)18-28(11-12-31-24)16-19-14-27-29(17-19)23-6-2-1-3-7-23/h1-10,13-15,17,25,30H,11-12,16,18H2
InChIKeyFVYAJKHQYDGTTK-UHFFFAOYSA-N
XLogP3.74
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol?
The IUPAC name of [4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol (CID 126464013) is [4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol is OC(c1cccnc1)c1ccc2c(c1)CN(Cc1cnn(-c3ccccc3)c1)CCO2.
What is the InChIKey of [4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol?
The InChIKey is FVYAJKHQYDGTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c30-25(21-5-4-10-26-15-21)20-8-9-24-22(13-20)18-28(11-12-31-24)16-19-14-27-29(17-19)23-6-2-1-3-7-23/h1-10,13-15,17,25,30H,11-12,16,18H2.
What are the key properties of [4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol?
[4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol has a molecular weight of 412.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 126464013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).