(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C12H17BrN2O3 — CID 63308791

IUPAC(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CCCN(CCO)CC1
InChIInChI=1S/C12H17BrN2O3/c13-11-3-2-10(18-11)12(17)15-5-1-4-14(6-7-15)8-9-16/h2-3,16H,1,4-9H2
InChIKeyRVFYQVFGJQBOAX-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.18
Rot. Bonds3

About (5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 63308791) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID63308791
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CCCN(CCO)CC1
InChIInChI=1S/C12H17BrN2O3/c13-11-3-2-10(18-11)12(17)15-5-1-4-14(6-7-15)8-9-16/h2-3,16H,1,4-9H2
InChIKeyRVFYQVFGJQBOAX-UHFFFAOYSA-N
XLogP1.18
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide
CID 74229259
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone
CID 106689935
(5-ethylfuran-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43427788
3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543314
2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 55200605
(5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545693
2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156804
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
(5-bromofuran-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62060856
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 108545866

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 63308791) is (5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(Br)o1)N1CCCN(CCO)CC1.
What is the InChIKey of (5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RVFYQVFGJQBOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c13-11-3-2-10(18-11)12(17)15-5-1-4-14(6-7-15)8-9-16/h2-3,16H,1,4-9H2.
What are the key properties of (5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 317.18 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 63308791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).