4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol

C29H31N5O2 — CID 42323817

IUPAC4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol
SMILESOC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cccc4nccnc24)CCO3)CC1
InChIInChI=1S/C29H31N5O2/c35-29(25-4-2-10-30-18-25)8-13-33(14-9-29)19-22-6-7-27-24(17-22)21-34(15-16-36-27)20-23-3-1-5-26-28(23)32-12-11-31-26/h1-7,10-12,17-18,35H,8-9,13-16,19-21H2
InChIKeyQWQNFZDTLICJPG-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.90
Rot. Bonds5

About 4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol

4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol (PubChem CID 42323817) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol
PubChem CID42323817
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol
SMILESOC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cccc4nccnc24)CCO3)CC1
InChIInChI=1S/C29H31N5O2/c35-29(25-4-2-10-30-18-25)8-13-33(14-9-29)19-22-6-7-27-24(17-22)21-34(15-16-36-27)20-23-3-1-5-26-28(23)32-12-11-31-26/h1-7,10-12,17-18,35H,8-9,13-16,19-21H2
InChIKeyQWQNFZDTLICJPG-UHFFFAOYSA-N
XLogP3.90
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol?
The IUPAC name of 4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol (CID 42323817) is 4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol?
The canonical SMILES for 4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol is OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cccc4nccnc24)CCO3)CC1.
What is the InChIKey of 4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol?
The InChIKey is QWQNFZDTLICJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c35-29(25-4-2-10-30-18-25)8-13-33(14-9-29)19-22-6-7-27-24(17-22)21-34(15-16-36-27)20-23-3-1-5-26-28(23)32-12-11-31-26/h1-7,10-12,17-18,35H,8-9,13-16,19-21H2.
What are the key properties of 4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol?
4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol has a molecular weight of 481.60 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-1-[[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 42323817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).