(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C14H21BrN2O2 — CID 62973851

IUPAC(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Br)cn2C(C)C)CCCO1
InChIInChI=1S/C14H21BrN2O2/c1-10(2)17-9-12(15)7-13(17)14(18)16-5-4-6-19-11(3)8-16/h7,9-11H,4-6,8H2,1-3H3
InChIKeyRDLXSDIPFJNVPX-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.08
Rot. Bonds2

About (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 62973851) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID62973851
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Br)cn2C(C)C)CCCO1
InChIInChI=1S/C14H21BrN2O2/c1-10(2)17-9-12(15)7-13(17)14(18)16-5-4-6-19-11(3)8-16/h7,9-11H,4-6,8H2,1-3H3
InChIKeyRDLXSDIPFJNVPX-UHFFFAOYSA-N
XLogP3.08
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 62973851) is (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2cc(Br)cn2C(C)C)CCCO1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is RDLXSDIPFJNVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-10(2)17-9-12(15)7-13(17)14(18)16-5-4-6-19-11(3)8-16/h7,9-11H,4-6,8H2,1-3H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 329.24 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62973851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).