[2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone

C30H25BrN4O3S — CID 167935259

IUPAC[2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C30H25BrN4O3S/c31-23-11-9-21(10-12-23)28-19-26(25-6-1-2-7-27(25)33-28)30(36)34-15-4-16-35(18-17-34)39(37,38)29-8-3-5-22-20-32-14-13-24(22)29/h1-3,5-14,19-20H,4,15-18H2
InChIKeyRLRLWRVSMVVDMM-UHFFFAOYSA-N
MW601.53 g/mol
LogP5.75
Rot. Bonds4

About [2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone

[2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 167935259) has the molecular formula C30H25BrN4O3S and a molecular weight of 601.53 g/mol. Its IUPAC name is [2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID167935259
Molecular FormulaC30H25BrN4O3S
Molecular Weight601.53 g/mol
Exact Mass600.08
IUPAC Name[2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C30H25BrN4O3S/c31-23-11-9-21(10-12-23)28-19-26(25-6-1-2-7-27(25)33-28)30(36)34-15-4-16-35(18-17-34)39(37,38)29-8-3-5-22-20-32-14-13-24(22)29/h1-3,5-14,19-20H,4,15-18H2
InChIKeyRLRLWRVSMVVDMM-UHFFFAOYSA-N
XLogP5.75
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

azetidin-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 7677683
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 4807266
[2-(4-fluorophenyl)quinolin-4-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 55614291
benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate
CID 66554217
(2-pyridin-3-ylquinolin-4-yl)-pyrrolidin-1-ylmethanone
CID 3412131
piperidin-1-yl-(2-pyridin-3-ylquinolin-4-yl)methanone
CID 25179508
5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 57333975
[4-(piperidine-1-carbonyl)piperazin-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone
CID 24610413
[2-(4-bromophenyl)quinolin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3338926
(3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 38462791
1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
CID 120704322
(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone
CID 138105925

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone (CID 167935259) is [2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone is O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of [2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is RLRLWRVSMVVDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN4O3S/c31-23-11-9-21(10-12-23)28-19-26(25-6-1-2-7-27(25)33-28)30(36)34-15-4-16-35(18-17-34)39(37,38)29-8-3-5-22-20-32-14-13-24(22)29/h1-3,5-14,19-20H,4,15-18H2.
What are the key properties of [2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone?
[2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 601.53 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 167935259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).