2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C22H26N4O — CID 45216482

IUPAC2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCCCC1CN(Cc2cccn2-c2ncccn2)Cc2ccccc2O1
InChIInChI=1S/C22H26N4O/c1-2-3-10-20-17-25(15-18-8-4-5-11-21(18)27-20)16-19-9-6-14-26(19)22-23-12-7-13-24-22/h4-9,11-14,20H,2-3,10,15-17H2,1H3
InChIKeyWXAYPPPLHCQAOY-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.22
Rot. Bonds6

About 2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45216482) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45216482
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCCCC1CN(Cc2cccn2-c2ncccn2)Cc2ccccc2O1
InChIInChI=1S/C22H26N4O/c1-2-3-10-20-17-25(15-18-8-4-5-11-21(18)27-20)16-19-9-6-14-26(19)22-23-12-7-13-24-22/h4-9,11-14,20H,2-3,10,15-17H2,1H3
InChIKeyWXAYPPPLHCQAOY-UHFFFAOYSA-N
XLogP4.22
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 45216482) is 2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is CCCCC1CN(Cc2cccn2-c2ncccn2)Cc2ccccc2O1.
What is the InChIKey of 2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is WXAYPPPLHCQAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-2-3-10-20-17-25(15-18-8-4-5-11-21(18)27-20)16-19-9-6-14-26(19)22-23-12-7-13-24-22/h4-9,11-14,20H,2-3,10,15-17H2,1H3.
What are the key properties of 2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 362.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45216482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).