3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C22H20BrN5O3 — CID 118058549

IUPAC3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(OC3CCOC3)c3ccc(Br)cc3n2)c2cnccc2n1C1CC1
InChIInChI=1S/C22H20BrN5O3/c23-13-1-4-16-17(9-13)25-20(26-21(16)31-15-6-8-30-12-15)11-27-19-10-24-7-5-18(19)28(22(27)29)14-2-3-14/h1,4-5,7,9-10,14-15H,2-3,6,8,11-12H2
InChIKeyLRUNFUBXAZPQHX-UHFFFAOYSA-N
MW482.34 g/mol
LogP3.45
Rot. Bonds5

About 3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 118058549) has the molecular formula C22H20BrN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is 3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID118058549
Molecular FormulaC22H20BrN5O3
Molecular Weight482.34 g/mol
Exact Mass481.07
IUPAC Name3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(OC3CCOC3)c3ccc(Br)cc3n2)c2cnccc2n1C1CC1
InChIInChI=1S/C22H20BrN5O3/c23-13-1-4-16-17(9-13)25-20(26-21(16)31-15-6-8-30-12-15)11-27-19-10-24-7-5-18(19)28(22(27)29)14-2-3-14/h1,4-5,7,9-10,14-15H,2-3,6,8,11-12H2
InChIKeyLRUNFUBXAZPQHX-UHFFFAOYSA-N
XLogP3.45
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 118058549) is 3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc(OC3CCOC3)c3ccc(Br)cc3n2)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is LRUNFUBXAZPQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O3/c23-13-1-4-16-17(9-13)25-20(26-21(16)31-15-6-8-30-12-15)11-27-19-10-24-7-5-18(19)28(22(27)29)14-2-3-14/h1,4-5,7,9-10,14-15H,2-3,6,8,11-12H2.
What are the key properties of 3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 482.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 118058549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).