[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone

C17H19BrN2O3 — CID 119416732

IUPAC[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(COc2ccc(Br)cc2)o1)N1CCCNCC1
InChIInChI=1S/C17H19BrN2O3/c18-13-2-4-14(5-3-13)22-12-15-6-7-16(23-15)17(21)20-10-1-8-19-9-11-20/h2-7,19H,1,8-12H2
InChIKeyALSFAFFZQBCTEP-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.06
Rot. Bonds4

About [5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone

[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 119416732) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is [5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID119416732
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(COc2ccc(Br)cc2)o1)N1CCCNCC1
InChIInChI=1S/C17H19BrN2O3/c18-13-2-4-14(5-3-13)22-12-15-6-7-16(23-15)17(21)20-10-1-8-19-9-11-20/h2-7,19H,1,8-12H2
InChIKeyALSFAFFZQBCTEP-UHFFFAOYSA-N
XLogP3.06
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119375154
(3-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119379806
4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839912
[5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone
CID 119472053
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294871
[(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119411658
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 120805733
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325645
1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356795
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572656
[5-(naphthalen-2-yloxymethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 19579214

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone (CID 119416732) is [5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone is O=C(c1ccc(COc2ccc(Br)cc2)o1)N1CCCNCC1.
What is the InChIKey of [5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is ALSFAFFZQBCTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c18-13-2-4-14(5-3-13)22-12-15-6-7-16(23-15)17(21)20-10-1-8-19-9-11-20/h2-7,19H,1,8-12H2.
What are the key properties of [5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone?
[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 379.25 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119416732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).