4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

C15H26N4O — CID 74236034

IUPAC4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCc1[nH]cnc1CN1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C15H26N4O/c1-13-15(17-12-16-13)11-19-7-4-8-20-14(10-19)9-18-5-2-3-6-18/h12,14H,2-11H2,1H3,(H,16,17)
InChIKeyXAAFQBKDNDOPEW-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.40
Rot. Bonds4

About 4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (PubChem CID 74236034) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
PubChem CID74236034
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCc1[nH]cnc1CN1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C15H26N4O/c1-13-15(17-12-16-13)11-19-7-4-8-20-14(10-19)9-18-5-2-3-6-18/h12,14H,2-11H2,1H3,(H,16,17)
InChIKeyXAAFQBKDNDOPEW-UHFFFAOYSA-N
XLogP1.40
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (CID 74236034) is 4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is Cc1[nH]cnc1CN1CCCOC(CN2CCCC2)C1.
What is the InChIKey of 4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is XAAFQBKDNDOPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-13-15(17-12-16-13)11-19-7-4-8-20-14(10-19)9-18-5-2-3-6-18/h12,14H,2-11H2,1H3,(H,16,17).
What are the key properties of 4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 278.40 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 74236034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).