3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one

C26H24BrCl2N5O3 — CID 167870341

IUPAC3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one
SMILESCCn1cc(C(=O)N2CCCC(O)(c3cn(-c4ccc(Cl)c(Br)c4)nn3)CC2)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C26H24BrCl2N5O3/c1-2-32-14-19(24(35)18-12-16(28)4-7-22(18)32)25(36)33-10-3-8-26(37,9-11-33)23-15-34(31-30-23)17-5-6-21(29)20(27)13-17/h4-7,12-15,37H,2-3,8-11H2,1H3
InChIKeyLHSYTMDZISKSLV-UHFFFAOYSA-N
MW605.32 g/mol
LogP5.19
Rot. Bonds4

About 3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one

3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one (PubChem CID 167870341) has the molecular formula C26H24BrCl2N5O3 and a molecular weight of 605.32 g/mol. Its IUPAC name is 3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one.

Molecular Properties

Compound Name3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one
PubChem CID167870341
Molecular FormulaC26H24BrCl2N5O3
Molecular Weight605.32 g/mol
Exact Mass603.04
IUPAC Name3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one
SMILESCCn1cc(C(=O)N2CCCC(O)(c3cn(-c4ccc(Cl)c(Br)c4)nn3)CC2)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C26H24BrCl2N5O3/c1-2-32-14-19(24(35)18-12-16(28)4-7-22(18)32)25(36)33-10-3-8-26(37,9-11-33)23-15-34(31-30-23)17-5-6-21(29)20(27)13-17/h4-7,12-15,37H,2-3,8-11H2,1H3
InChIKeyLHSYTMDZISKSLV-UHFFFAOYSA-N
XLogP5.19
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.32
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one?
The IUPAC name of 3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one (CID 167870341) is 3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one.
What is the SMILES notation for 3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one?
The canonical SMILES for 3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one is CCn1cc(C(=O)N2CCCC(O)(c3cn(-c4ccc(Cl)c(Br)c4)nn3)CC2)c(=O)c2cc(Cl)ccc21.
What is the InChIKey of 3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one?
The InChIKey is LHSYTMDZISKSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrCl2N5O3/c1-2-32-14-19(24(35)18-12-16(28)4-7-22(18)32)25(36)33-10-3-8-26(37,9-11-33)23-15-34(31-30-23)17-5-6-21(29)20(27)13-17/h4-7,12-15,37H,2-3,8-11H2,1H3.
What are the key properties of 3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one?
3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one has a molecular weight of 605.32 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]-4-hydroxyazepane-1-carbonyl]-6-chloro-1-ethylquinolin-4-one is sourced from PubChem (CID 167870341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).