7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one

C22H18BrN5O3 — CID 130228324

IUPAC7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESO=C(c1ccc(-n2cc(-c3cc4ccc(Br)cc4[nH]c3=O)nn2)cc1)N1CCOCC1
InChIInChI=1S/C22H18BrN5O3/c23-16-4-1-15-11-18(21(29)24-19(15)12-16)20-13-28(26-25-20)17-5-2-14(3-6-17)22(30)27-7-9-31-10-8-27/h1-6,11-13H,7-10H2,(H,24,29)
InChIKeyCOJMMNDKVZHEKB-UHFFFAOYSA-N
MW480.32 g/mol
LogP3.01
Rot. Bonds3

About 7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one

7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one (PubChem CID 130228324) has the molecular formula C22H18BrN5O3 and a molecular weight of 480.32 g/mol. Its IUPAC name is 7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
PubChem CID130228324
Molecular FormulaC22H18BrN5O3
Molecular Weight480.32 g/mol
Exact Mass479.06
IUPAC Name7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESO=C(c1ccc(-n2cc(-c3cc4ccc(Br)cc4[nH]c3=O)nn2)cc1)N1CCOCC1
InChIInChI=1S/C22H18BrN5O3/c23-16-4-1-15-11-18(21(29)24-19(15)12-16)20-13-28(26-25-20)17-5-2-14(3-6-17)22(30)27-7-9-31-10-8-27/h1-6,11-13H,7-10H2,(H,24,29)
InChIKeyCOJMMNDKVZHEKB-UHFFFAOYSA-N
XLogP3.01
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The IUPAC name of 7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one (CID 130228324) is 7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one.
What is the SMILES notation for 7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The canonical SMILES for 7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one is O=C(c1ccc(-n2cc(-c3cc4ccc(Br)cc4[nH]c3=O)nn2)cc1)N1CCOCC1.
What is the InChIKey of 7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The InChIKey is COJMMNDKVZHEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O3/c23-16-4-1-15-11-18(21(29)24-19(15)12-16)20-13-28(26-25-20)17-5-2-14(3-6-17)22(30)27-7-9-31-10-8-27/h1-6,11-13H,7-10H2,(H,24,29).
What are the key properties of 7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one has a molecular weight of 480.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one is sourced from PubChem (CID 130228324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).