3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C21H19BrFN5O2 — CID 130230404

IUPAC3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(OCCCF)c3cc(Br)ccc3n2)c2cnccc2n1C1CC1
InChIInChI=1S/C21H19BrFN5O2/c22-13-2-5-16-15(10-13)20(30-9-1-7-23)26-19(25-16)12-27-18-11-24-8-6-17(18)28(21(27)29)14-3-4-14/h2,5-6,8,10-11,14H,1,3-4,7,9,12H2
InChIKeyOMIXHTKTCRAQEX-UHFFFAOYSA-N
MW472.32 g/mol
LogP4.03
Rot. Bonds7

About 3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 130230404) has the molecular formula C21H19BrFN5O2 and a molecular weight of 472.32 g/mol. Its IUPAC name is 3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID130230404
Molecular FormulaC21H19BrFN5O2
Molecular Weight472.32 g/mol
Exact Mass471.07
IUPAC Name3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(OCCCF)c3cc(Br)ccc3n2)c2cnccc2n1C1CC1
InChIInChI=1S/C21H19BrFN5O2/c22-13-2-5-16-15(10-13)20(30-9-1-7-23)26-19(25-16)12-27-18-11-24-8-6-17(18)28(21(27)29)14-3-4-14/h2,5-6,8,10-11,14H,1,3-4,7,9,12H2
InChIKeyOMIXHTKTCRAQEX-UHFFFAOYSA-N
XLogP4.03
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 130230404) is 3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc(OCCCF)c3cc(Br)ccc3n2)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is OMIXHTKTCRAQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O2/c22-13-2-5-16-15(10-13)20(30-9-1-7-23)26-19(25-16)12-27-18-11-24-8-6-17(18)28(21(27)29)14-3-4-14/h2,5-6,8,10-11,14H,1,3-4,7,9,12H2.
What are the key properties of 3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 472.32 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 130230404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).