(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C14H18BrFN2O2 — CID 114560153

IUPAC(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1c(F)cccc1Br)N1CCCN(CCO)CC1
InChIInChI=1S/C14H18BrFN2O2/c15-11-3-1-4-12(16)13(11)14(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,19H,2,5-10H2
InChIKeyNFLDBKALVSQBEE-UHFFFAOYSA-N
MW345.21 g/mol
LogP1.73
Rot. Bonds3

About (2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 114560153) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is (2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID114560153
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1c(F)cccc1Br)N1CCCN(CCO)CC1
InChIInChI=1S/C14H18BrFN2O2/c15-11-3-1-4-12(16)13(11)14(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,19H,2,5-10H2
InChIKeyNFLDBKALVSQBEE-UHFFFAOYSA-N
XLogP1.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 114561026
(2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 114560996
(2,6-dihydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107689707
(2-bromo-6-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113250757
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505
(2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 137345496
(3-bromo-5-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308549
(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210164
(2,6-difluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 111439654
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
(2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210103
(3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 79773430

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 114560153) is (2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is O=C(c1c(F)cccc1Br)N1CCCN(CCO)CC1.
What is the InChIKey of (2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NFLDBKALVSQBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c15-11-3-1-4-12(16)13(11)14(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,19H,2,5-10H2.
What are the key properties of (2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 345.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 114560153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).