(2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene

C26H23BrFN5O3 — CID 177376249

IUPAC(2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene
SMILESCOc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(F)cc1Br
InChIInChI=1S/C26H23BrFN5O3/c1-15-20-9-16(11-24(25(20)31-14-30-15)36-19-5-7-35-8-6-19)17-10-23(26(34-2)29-13-17)33-32-22-4-3-18(28)12-21(22)27/h3-4,9-14,19H,5-8H2,1-2H3/b33-32+
InChIKeyLRWNROGQNHTRNL-ULIFNZDWSA-N
MW552.40 g/mol
LogP6.88
Rot. Bonds6

About (2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene

(2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene (PubChem CID 177376249) has the molecular formula C26H23BrFN5O3 and a molecular weight of 552.40 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene
PubChem CID177376249
Molecular FormulaC26H23BrFN5O3
Molecular Weight552.40 g/mol
Exact Mass551.10
IUPAC Name(2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene
SMILESCOc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(F)cc1Br
InChIInChI=1S/C26H23BrFN5O3/c1-15-20-9-16(11-24(25(20)31-14-30-15)36-19-5-7-35-8-6-19)17-10-23(26(34-2)29-13-17)33-32-22-4-3-18(28)12-21(22)27/h3-4,9-14,19H,5-8H2,1-2H3/b33-32+
InChIKeyLRWNROGQNHTRNL-ULIFNZDWSA-N
XLogP6.88
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.40
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene?
The IUPAC name of (2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene (CID 177376249) is (2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene?
The canonical SMILES for (2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene is COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene?
The InChIKey is LRWNROGQNHTRNL-ULIFNZDWSA-N. The full InChI is InChI=1S/C26H23BrFN5O3/c1-15-20-9-16(11-24(25(20)31-14-30-15)36-19-5-7-35-8-6-19)17-10-23(26(34-2)29-13-17)33-32-22-4-3-18(28)12-21(22)27/h3-4,9-14,19H,5-8H2,1-2H3/b33-32+.
What are the key properties of (2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene?
(2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene has a molecular weight of 552.40 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene is sourced from PubChem (CID 177376249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).