[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone

C18H19BrClN3O — CID 133499069

IUPAC[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCN(c2ccc3cc(Br)cc(Cl)c3n2)CC1
InChIInChI=1S/C18H19BrClN3O/c19-14-10-13-4-5-16(21-17(13)15(20)11-14)22-6-1-7-23(9-8-22)18(24)12-2-3-12/h4-5,10-12H,1-3,6-9H2
InChIKeyYYWOKLZWYRVJPL-UHFFFAOYSA-N
MW408.73 g/mol
LogP4.10
Rot. Bonds2

About [4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone

[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone (PubChem CID 133499069) has the molecular formula C18H19BrClN3O and a molecular weight of 408.73 g/mol. Its IUPAC name is [4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
PubChem CID133499069
Molecular FormulaC18H19BrClN3O
Molecular Weight408.73 g/mol
Exact Mass407.04
IUPAC Name[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCN(c2ccc3cc(Br)cc(Cl)c3n2)CC1
InChIInChI=1S/C18H19BrClN3O/c19-14-10-13-4-5-16(21-17(13)15(20)11-14)22-6-1-7-23(9-8-22)18(24)12-2-3-12/h4-5,10-12H,1-3,6-9H2
InChIKeyYYWOKLZWYRVJPL-UHFFFAOYSA-N
XLogP4.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.73
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 133436745
1-(6-bromo-8-chloroquinolin-2-yl)pyrrolidine-3-carboxamide
CID 133437188
6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline
CID 133436493
6-bromo-8-chloro-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
CID 133436211
6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline
CID 133437230
[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499067
[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 165435446
oxan-4-yl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334392
cyclobutyl-(4-quinolin-2-ylpiperazin-1-yl)methanone
CID 171691592
6-bromo-8-chloro-2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]quinoline
CID 133437278
[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
CID 66776677
5-[[4-(6-bromo-8-chloroquinolin-2-yl)piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 133436401

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone (CID 133499069) is [4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCCN(c2ccc3cc(Br)cc(Cl)c3n2)CC1.
What is the InChIKey of [4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The InChIKey is YYWOKLZWYRVJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O/c19-14-10-13-4-5-16(21-17(13)15(20)11-14)22-6-1-7-23(9-8-22)18(24)12-2-3-12/h4-5,10-12H,1-3,6-9H2.
What are the key properties of [4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone has a molecular weight of 408.73 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 133499069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).