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

C13H19BrN2O2 — CID 62974750

IUPAC(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCCOCC1
InChIInChI=1S/C13H19BrN2O2/c1-10(2)16-9-11(14)8-12(16)13(17)15-4-3-6-18-7-5-15/h8-10H,3-7H2,1-2H3
InChIKeyWQHXYZCCNMFFGG-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.69
Rot. Bonds2

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

(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 62974750) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
PubChem CID62974750
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCCOCC1
InChIInChI=1S/C13H19BrN2O2/c1-10(2)16-9-11(14)8-12(16)13(17)15-4-3-6-18-7-5-15/h8-10H,3-7H2,1-2H3
InChIKeyWQHXYZCCNMFFGG-UHFFFAOYSA-N
XLogP2.69
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62988095
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973851
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418052
2-[(2S)-4-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 124515439
4-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-1,4-diazepan-2-one
CID 65361591
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43641438
1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxamide
CID 43640533
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304310
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 103707288
(4-bromo-1-methylpyrrol-2-yl)-(1,3-oxazinan-3-yl)methanone
CID 128541759
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 112697874
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768844

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone (CID 62974750) is (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone is CC(C)n1cc(Br)cc1C(=O)N1CCCOCC1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is WQHXYZCCNMFFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-10(2)16-9-11(14)8-12(16)13(17)15-4-3-6-18-7-5-15/h8-10H,3-7H2,1-2H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone?
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 315.21 g/mol, XLogP of 2.69, 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)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62974750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).