7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline

C27H31BrN4O3 — CID 176976576

IUPAC7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline
SMILESCc1cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c(OC(C)c2ccccc2)c1Br
InChIInChI=1S/C27H31BrN4O3/c1-16-12-22-24(25(23(16)28)34-17(2)18-6-4-3-5-7-18)30-27(35-21-8-10-33-11-9-21)31-26(22)32-15-19-13-20(32)14-29-19/h3-7,12,17,19-21,29H,8-11,13-15H2,1-2H3
InChIKeyQPFFNSDHSLYKRQ-UHFFFAOYSA-N
MW539.47 g/mol
LogP4.95
Rot. Bonds6

About 7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline

7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline (PubChem CID 176976576) has the molecular formula C27H31BrN4O3 and a molecular weight of 539.47 g/mol. Its IUPAC name is 7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline.

Molecular Properties

Compound Name7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline
PubChem CID176976576
Molecular FormulaC27H31BrN4O3
Molecular Weight539.47 g/mol
Exact Mass538.16
IUPAC Name7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline
SMILESCc1cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c(OC(C)c2ccccc2)c1Br
InChIInChI=1S/C27H31BrN4O3/c1-16-12-22-24(25(23(16)28)34-17(2)18-6-4-3-5-7-18)30-27(35-21-8-10-33-11-9-21)31-26(22)32-15-19-13-20(32)14-29-19/h3-7,12,17,19-21,29H,8-11,13-15H2,1-2H3
InChIKeyQPFFNSDHSLYKRQ-UHFFFAOYSA-N
XLogP4.95
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline?
The IUPAC name of 7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline (CID 176976576) is 7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline.
What is the SMILES notation for 7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline?
The canonical SMILES for 7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline is Cc1cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c(OC(C)c2ccccc2)c1Br.
What is the InChIKey of 7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline?
The InChIKey is QPFFNSDHSLYKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O3/c1-16-12-22-24(25(23(16)28)34-17(2)18-6-4-3-5-7-18)30-27(35-21-8-10-33-11-9-21)31-26(22)32-15-19-13-20(32)14-29-19/h3-7,12,17,19-21,29H,8-11,13-15H2,1-2H3.
What are the key properties of 7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline?
7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline has a molecular weight of 539.47 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline is sourced from PubChem (CID 176976576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).