7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile

C16H15BrClFN4 — CID 175924244

IUPAC7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile
SMILESC[C@H]1CN(c2c(C#N)c(Cl)nc3c(F)c(Br)ccc23)C[C@H](C)N1
InChIInChI=1S/C16H15BrClFN4/c1-8-6-23(7-9(2)21-8)15-10-3-4-12(17)13(19)14(10)22-16(18)11(15)5-20/h3-4,8-9,21H,6-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyAYOGWAWAONLJQL-IUCAKERBSA-N
MW397.68 g/mol
LogP3.85
Rot. Bonds1

About 7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile

7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile (PubChem CID 175924244) has the molecular formula C16H15BrClFN4 and a molecular weight of 397.68 g/mol. Its IUPAC name is 7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile
PubChem CID175924244
Molecular FormulaC16H15BrClFN4
Molecular Weight397.68 g/mol
Exact Mass396.02
IUPAC Name7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile
SMILESC[C@H]1CN(c2c(C#N)c(Cl)nc3c(F)c(Br)ccc23)C[C@H](C)N1
InChIInChI=1S/C16H15BrClFN4/c1-8-6-23(7-9(2)21-8)15-10-3-4-12(17)13(19)14(10)22-16(18)11(15)5-20/h3-4,8-9,21H,6-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyAYOGWAWAONLJQL-IUCAKERBSA-N
XLogP3.85
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.68
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile?
The IUPAC name of 7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile (CID 175924244) is 7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile.
What is the SMILES notation for 7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile?
The canonical SMILES for 7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile is C[C@H]1CN(c2c(C#N)c(Cl)nc3c(F)c(Br)ccc23)C[C@H](C)N1.
What is the InChIKey of 7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile?
The InChIKey is AYOGWAWAONLJQL-IUCAKERBSA-N. The full InChI is InChI=1S/C16H15BrClFN4/c1-8-6-23(7-9(2)21-8)15-10-3-4-12(17)13(19)14(10)22-16(18)11(15)5-20/h3-4,8-9,21H,6-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile?
7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile has a molecular weight of 397.68 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile is sourced from PubChem (CID 175924244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).